Nghiên cứu cơ chế phản ứng của axit fulminic (hcno) với một số tác nhân bằng phương pháp hóa học tính toán

BỘ GIÁO DỤC VÀ ĐÀO TẠO TRƯỜNG ĐẠI HỌC SƯ PHẠM HÀ NỘI  NGUYỄN TRỌNG NGHĨA NGHIÊN CỨU CƠ CHẾ PHẢN ỨNG CỦA AXIT FULMINIC (HCNO) VỚI MỘT SỐ TÁC NHÂN BẰNG PHƯƠNG PHÁP HĨA HỌC TÍNH TỐN Chun ngành : Hóa lý thuyết Hóa lý Mã số : 62.44.01.19 LUẬN ÁN TIẾN SĨ HÓA HỌC Người hướng dẫn khoa học: PGS TS NGUYỄN THỊ MINH HUỆ GS TSKH M.C.LIN HÀ NỘI - 2014 i LỜI CAM ĐOAN Tôi xin cam đoan cơng trình nghiên cứu riêng Các số liệu, kết luận án trung thực chưa công bố cơng trình khác Tác giả Nguyễn Trọng Nghĩa ii LỜI CẢM ƠN Trước tiên, cho phép gửi lời cảm ơn đặc biệt tới PGS TS Nguyễn Thị Minh Huệ, người động viên tinh thần, giúp đỡ, dẫn dắt vượt qua khó khăn, trở ngại để bước vào giới hóa học tính tốn Tơi xin gửi lời cảm ơn sâu sắc đến GS TSKH M.C Lin giúp đỡ, hỗ trợ kiến thức động hóa học q trình thực luận án Tôi xin gửi lời cảm ơn chân thành tới PGS TS Trần Thành Huế, PGS TS Lê Minh Cầm PGS TS Nguyễn Ngọc Hà giúp đỡ, động viên tơi suốt q trình học tập hồn thiện luận án Tôi xin gửi lời cảm ơn chân thành tới khoa Hóa học, Trường Đại học Sư Phạm Hà Nội, Viện Kỹ thuật Hóa học, Trường Đại học Bách Khoa Hà Nội, Nhà khoa học, Thầy giáo, Cô giáo, cán thuộc Trung tâm Khoa học Tính tốn Trường Đại học Sư phạm Hà Nội bạn nghiên cứu sinh tạo điều kiện hỗ trợ giúp đỡ động viên tơi q trình thực luận án Cuối cùng, xin gửi lời biết ơn sâu sắc tới người thân yêu gia đình, nhờ họ mà tơi tập trung sức lực để hoàn thành luận án Hà Nội, ngày tháng năm 2014 Tác giả Nguyễn Trọng Nghĩa iii DANH MỤC CÁC KÍ HIỆU, CHỮ VIẾT TẮT Viết tắt DFT B3LYP UB3LYP MPn UMPn BHandHLYP UBHandHLYP HF UHF Nguyên tiếng Anh Tạm dịch Density Funtional Theory Lý thyết phiếm hàm mật độ Becke 3-parameter, Lee, Yang and Parr Phiếm hàm tương quan trao đổi B3LYP Phiếm hàm tương quan trao đổi B3LYP cấu hình khơng hạn chế Møller-Plesset correlation energy correction Hiệu chỉnh lượng tương quan theo phương pháp nhiễu loạn bậc n MPn Hiệu chỉnh lượng tương quan theo phương pháp nhiễu loạn bậc n MPn cấu hình khơng hạn chế Half-and-half Functionals Phiếm hàm tương quan trao đổi BHandHLYP Phiếm hàm tương quan trao đổi BHandHLYP cấu hình khơng hạn chế Hartree-Fock Phương pháp Hartree-Fock Phương pháp Hartree-Fock cấu hình khơng hạn chế CC Coupled Cluster Tương tác chùm CI Configuration Interaction Tương tác cấu hình CBS Complete Basic Set Bộ hàm sở đầy đủ ZPE Zero Point Energy Năng lượng điểm không SP Single Point Điểm đơn IRC Intrinsic Reaction Coordinate Tọa độ nội phản ứng FMO Frontier Molecular Orbital Obitan phân tử biên TST Transition State Theory Lý thuyết trạng thái chuyển tiếp VTST Variational Transition State Theory Lý thuyết trạng thái chuyển tiếp biến cách iv RRKM Rice–Ramsperger–Kassel–Marcus MEP Minimum Energy Path Đường lượng cực tiểu PES Potential Energy Surface Bề mặt RTS Roaming Transition State Trạng thái chuyển tiếp chuyển vùng RA Reactant Chất phản ứng IS Intermediate State Trạng thái trung gian TS Transition State Trạng thái chuyển tiếp PR Product Sản phẩm GTO Gauss Type Orbital Obitan kiểu Gauss PGTO Primitive Gauss Type Orbital Obitan kiểu Gauss ban đầu CGTO Contracted Gauss Type Orbital Obitan kiểu Gauss rút gọn STO HSAB HOMO LUMO Slater Type Orbital Obitan kiểu Slater Hard Soft Acid Base Axit bazơ cứng mềm Highest Occupied Molecular Orbital Obitan phân tử bị chiếm có lượng cao Lowest Unoccupied Molecular Orbital Obitan phân tử khơng bị chiếm có lượng thấp SCF Self-Consistent Field Trường tự hợp MO Molecular Orbital Obitan phân tử HHLT Hóa học lượng tử Để thuận tiện cho việc trình bày kết quả, chúng tơi dùng dấu chấm (.) thay cho dấu phẩy (,) trước phần thập phân chữ số hình cấu trúc Độ dài liên kết tính theo Angstrom (Å), góc liên kết tính theo độ (0) v MỤC LỤC Lời cam đoan Lời cảm ơn Mục lục Danh mục ký hiệu, chữ viết tắt Danh mục bảng Danh mục hình MỞ ĐẦU 1 Lí chọn đề tài Mục đích Đối tượng phạm vi nghiên cứu Ý nghĩa khoa học thực tiễn đề tài Những điểm luận án Chương CƠ SỞ LÝ THUYẾT 1.1 Cơ sở lý thuyết hóa học lượng tử 1.1.1 Phương trình Schrưdinger trạng thái dừng 1.1.1.1 Toán tử Hamilton 1.1.1.2 Hàm sóng hệ nhiều electron 1.1.2 Mơ hình gần Born-Oppenheimer 1.1.3 Bộ hàm sở 1.1.4 Nguyên lý biến phân 1.1.5 Tương quan electron 1.1.6 Các phương pháp gần 1.1.6.1 Phương pháp bán kinh nghiệm 1.1.6.2 Phương pháp tính từ đầu (ab-initio) 1.1.6.3 Phương pháp phiếm hàm mật độ (DFT) 1.1.7 Bề mặt (PES) 10 1.2 Cơ sở lý thuyết động hóa học 11 1.2.1 Phương trình Arrhenius 11 vi 1.2.2 Thuyết va chạm 11 1.2.3 Thuyết trạng thái chuyển tiếp (TST) 12 1.2.4 Thuyết RRKM (Rice-Ramsperger-Kassel-Macus) 14 Chương TỔNG QUAN VỀ HỆ CHẤT NGHIÊN CỨU VÀ PHƯƠNG PHÁP TÍNH 18 2.1 Tổng quan hệ chất nghiên cứu 18 2.2 Phương pháp tính 22 Chương KẾT QUẢ VÀ THẢO LUẬN 26 3.1 Một số thông số nhiệt động thông số cấu trúc axit fulminic (HCNO) cấu tử 26 3.2 Phản ứng axit fulminic (HCNO) với gốc hidroxyl (OH) 28 3.2.1 Dự đoán khả phản ứng 29 3.2.2 Bề mặt 30 3.2.3 Các thông số nhiệt động học 41 3.2.5 Nhận xét 45 3.3 Phản ứng axit fulminic (HCNO) với gốc mercapto (SH) 45 3.3.1 Dự đoán khả phản ứng 46 3.3.2 Bề mặt 46 3.3.3 Các thông số nhiệt động học 54 3.3.4 Nhận xét 56 3.4 Phản ứng axit fulminic (HCNO) với gốc amino (NH2) 57 3.4.1 Dự đoán khả phản ứng 57 3.4.2 Bề mặt 58 3.4.3 Các thông số nhiệt động học 65 3.4.4 Nhận xét 67 3.5 Phản ứng axit fulminic (HCNO) với gốc metyl (CH3) 68 3.5.1 Dự đoán khả phản ứng 68 3.5.2 Bề mặt 68 3.5.3 Các thông số nhiệt động học 76 vii 3.5.4 Nhận xét 79 3.6 Phản ứng axit fulminic (HCNO) với nguyên tử Flo (F) 80 3.6.1 Bề mặt 80 3.6.2 Các thông số nhiệt động học 85 3.6.3 Nhận xét 87 3.7 Phản ứng axit fulminic (HCNO) với nguyên tử hidro (H) 88 3.7.1 Bề mặt 88 3.7.2 Các thông số nhiệt động học 94 3.7.3 Nhận xét 95 3.8 Phản ứng axit fulminic (HCNO) với gốc etinyl (C2H) 96 3.8.1 Bề mặt 96 3.8.2 Các thông số nhiệt động học 103 3.8.3 Nhận xét 105 3.9 Phản ứng axit fulminic (HCNO) với gốc phenyl (C6H5) 106 3.9.1 Bề mặt 106 3.9.2 Các thông số nhiệt động học 113 3.9.3 Nhận xét 115 3.10 Phản ứng axit fulminic (HCNO) với HF 116 3.10.1 Bề mặt 116 3.10.2 Các thông số nhiệt động học 120 3.10.3 Nhận xét 122 3.11 Hằng số tốc độ phản ứng HCNO + OH 122 3.11.1 Sự tính theo lý thuyết TST cho số tốc độ ba hướng phản ứng đầu vào 122 3.11.2 Sự tính theo lý thuyết VTST cho số tốc độ trình HCNO+OH  HC(OH)NO (IS1) 123 3.11.3 Sự tính theo lý thuyết RRKM cho số tốc độ phản ứng gốc OH với C HCNO số tốc độ tổng (ktot) 125 3.12 Hằng số tốc độ phản ứng HCNO + H 127 viii 3.12.1 Sự tính theo lý thuyết TST cho số tốc độ ba hướng phản ứng đầu vào 127 3.12.2 Sự tính theo lý thuyết RRKM cho số tốc độ phản ứng nguyên tử H với C HCNO số tốc độ tổng (ktot) 128 KẾT LUẬN 130 KHUYẾN NGHỊ NHỮNG NGHIÊN CỨU TIẾP THEO 131 DANH MỤC CƠNG TRÌNH CÔNG BỐ CỦA TÁC GIẢ 132 TÀI LIỆU THAM KHẢO 134 PHỤ LỤC PL1 C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an ix DANH MỤC CÁC BẢNG Bảng 3.1: Nhiệt hình thành, lực electron lượng ion hóa HCNO 27 Bảng 3.2.1: Năng lượng HOMO LUMO HCNO OH 29 Bảng 3.2.2: Độ mềm nguyên tử HCNO OH 29 Bảng 3.2.3: So sánh H0298pu 16 đường phản ứng hệ HCNO+OH 42 Bảng 3.2.4: S0298pu, G0298pu 16 đường phản ứng hệ HCNO+OH 43 Bảng 3.3.1: So sánh H0298pu 14 đường phản ứng hệ HCNO+SH 54 Bảng 3.3.2: S0298pu, G0298pu 14 đường phản ứng hệ HCNO+SH 55 Bảng 3.4.1: So sánh H0298pu đường phản ứng hệ HCNO+NH2 65 Bảng 3.4.2: S0298pu, G0298pu đường phản ứng hệ HCNO+NH2 66 Bảng 3.5.1: So sánh H0298pu 18 đường phản ứng hệ HCNO+CH3 77 Bảng 3.5.2: S0298pu, G0298pu 18 đường phản ứng hệ HCNO+CH3 78 Bảng 3.6.1: So sánh H0298pu đường phản ứng hệ HCNO+F 85 Bảng 3.6.2: S0298pu, G0298pu đường phản ứng hệ HCNO+F 86 Bảng 3.7.1: So sánh H0298pu đường phản ứng hệ HCNO+H 94 Bảng 3.7.2: S0298pu, G0298pu đường phản ứng hệ HCNO+H 95 Bảng 3.8.1: So sánh H0298pu 13 đường phản ứng hệ HCNO+CH3 103 Bảng 3.8.2: S0298pu, G0298pu 13 đường phản ứng hệ HCNO+C2H 104 Bảng 3.9.1: Nhiệt phản ứng (∆rH0298) nhiệt hình thành sản phẩm (∆fH0298) hệ HCNO + C6H5 113 Bảng 3.9.2: rS0298, rG0298 đường phản ứng hệ HCNO + C6H5 115 Bảng 3.10.1: So sánh H0298pu đường phản ứng hệ HCNO+HF 120 Bảng 3.10.2: S0298pu, G0298pu đường phản ứng hệ HCNO+HF 121 Bảng 3.11.1: Hằng số tốc độ phản ứng tính theo lý thuyết TST cho ba hướng đầu vào HCNO + OH  CNO + H2O (ka); HCNO + OH  HCN(OH)O (kb); HCNO + OH  HCNO-OH (kc) 123 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 136 22 Berdyugina S V and Livingston W C., (2002), “Detection of the mercapto radical SH in the solar atmosphere”, Astronomy and Astrophysics, 387, L6 23 Bernstein R B., Plenum Ed.; “Atom-Molecule Colllision Theory” (1979), New York 24 Binkley J S., Pople J A., and Hehre W J (1980), “Self-Consistent Molecular Orbital Methods: Small Split-Valence Basis Sets for First-Row Elements”, J Am Chem Soc., 102, 939 25 Bittner J., Kohse H K., Meier U., Kelm S., Just T., (1988), “Determination of absolute H atom concentrations in low-pressure flames by two-photon laserexcited fluorescence”, Combustion and Flame, 71, 41 26 Borges I Jr and Bielschowsky C E., (2001), “On the semiclassical dissociation yields of the doubly excited states of H2”, Chem Phys Lett., 342, 411 27 Bosco S R., Nava D F., Brobst W D., Stief L J., (1984), “Temperature and pressure dependence of the absolute rate constant for the reactions of NH2 radicals with acetylene and ethylene”, J Chem., Phys., 81, 3505 28 Bozek J D., Furst J E., Gay T J., Gould H., Kilcoyne A L D., Machacek J R., Martın F., McLaughlin K W and Sanz-Vicario J L., (2006), “Production of excited atomic hydrogen and deuterium from H2 and D2 photodissociation”, J Phys B: At Mol Opt Phys., 39, 4871 29 Bulatov V P., Buloyan A A., Cheskis S G., Kozliner M Z., Sarkisov O M., Trostin A I., (1980), “On the reaction of the NH2 radical with ozone”, Chemical Physics Letters, 74, 288 30 Bulatov V P., Ioffe A A., Lozovsky V A., Sarkisov O M., (1989), “On the reaction of the NH2 radical with NO2 at 295–620 K”, Chemical Physics Letters, 159, 171 31 Butler C J., Hayhurst A N., (1998), “Measurements of the Concentrations of Free Hydrogen Atoms in Flames from Observations of Ions: Correlation of Burning Velocities with Concentrations of Free Hydrogen Atoms”, Combustion and Flame 115, 241 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 137 32 Camilleri P., Marshall R M and Purnell J H., (1974), “Reaction of hydrogen atoms with ethane”, J Chem Soc., Faraday Trans., 70, 1434 33 Corchado J C and Garcı´a J E., (1996), “Theoretical study of the CH4 + F  CH3 + FH reaction I Ab initio reaction path”, J Chem Phys 105, 3152 34 Crowley J N., Sodeau J R., (1989), “Reaction between the amidogen radical, NH2, and molecular oxygen in low-temperature matrixes”, J Phys Chem., 93, 4785 35 Cvetanovic R J., (1963), “Addition of Atoms to Olefins in the Gas Phase”, Advances in Photochemistry, 1, 115 36 Chang A H H., Lin S H., (2004), “A theoretical study of the O(1D) +CH4 reaction II”, Chemical Physics Letters, 384, 229 37 Cheung R., Li K F., Wang S., Pongetti T J., Cageao R P., Sander S P., and Yung Y L., (2008), “Atmospheric hydroxyl radical (OH) abundances from ground-based ultraviolet solar spectra: an improved retrieval method”, Applied Optics, 47, 20 38 Choi Y M., Park J., Lin M C., (2004), “Kinetics and Mechanism of the C6H5 + CH3CHO Reaction: Experimental Measurement and Theoretical Prediction of the Reactivity toward Four Molecular Sites”, Chem Phys Chem, 5, 661 39 Christov, S G (1980), “Collision Theory and Statistical Theory of Chemical Reactions”, Springer-Verlag, Berlin 40 Dane W C., James A S., Michael N R A., and Yuri A M., (2009), “On the mechanism of H atom production in hot filament activated H2 and CH4/H2 gas mixtures”, J Chem Phys., 131, 044326 41 Demore W B and Raper O F., (1967), “Reaction of O(ID) with Methane”, J Chem Phys., 46, 2500 42 Deskevich M P., Nesbitt D J., and Werner H J., (2004), “Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths”, J Chem Phys., 120, 7281 43 D'Evelyn M P., Graham J D., Martin L R., (2001), “The role of methyl radicals and acetylene in [100] vs [111] diamond growth”, Diamond and Related Materials, 10, 1627 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 138 44 Dinger A., Lutterloh C., Biener J., Kuppers J., (1999), “Hydrogen atom reactions with graphite island edges on Pt(111) surfaces: hydrogenation through Eley-Rideal and hot-atom processes”, Surface Science, 421, 17 45 Ditchfield R., Hehre W J., and Pople J A (1971), “Self-Consistent Molecular Orbital Methods: Extended Gaussian-type basis for molecular-orbital studies of organic molecules”, J Chem Phys., 54, 724 46 Donaldson D J., Sloan J J., and Goddard J D., (1985), “Energy partitioning in atom– radical reactions: The reaction of F atoms with NH2”, J Chem Phys., 82, 4524 47 Dunning T H (1989), “Gaussian basis sets for use in correlated molecular calculations I The atoms boron through neon and hydrogen”, J Chem Phys., 90, 1007 48 Dunning T H and Hay P J (1976), “In Modern Theoretical Chemistry”, Ed H F Schaefer III, Vol 3, New York 49 Eliason M A.; Hirschfelder J O (1959), “Chemical-Reaction Cross Sections, Quasiequilibrium, and Generalized Activated Complexes”, J Chem Phys., 30, 1426 50 Eschrig H (1996), “The Fundamentals of Density Functionals Density”, B G Teubner Verlagsgesellschaft Stuttgart–Leipzig, Germany 51 Eshchenko G., K€ocher T., Kerst C., Temps F (2002), “Formation of HCNO and HCN in the 193 nm photolysis of H2CCO in the presence of NO”, Chemical Physics Letters, 356, 181 52 Evans M G., Polanyi, Trans M (1935), “Some applications of the transition state method to the calculation of reaction velocities, especially in solution”, Faraday Soc., 31, 875 53 Eyring H (1935), “The Activated Complex in Chemical Reactions”, J Chem Phys, 3, 107 54 Fagerstorm K., Lund A., Mahmoud G., Jodkowski J T., Ratajczak E., (1993), “Kinetics of the cross reaction between methyl and hydroxyl radicals”, Chem Phys.Lett., 204, 226 55 Feng W and Hershberger J F., (2007), “Kinetics of NCO + HCNO reaction”, J Phys Chem A, 111, 3831 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 139 56 Fowler R H., Slater N B (1938), “Collision numbers in solutions”, Trans Faraday Soc, 34, 124 57 Frisch M J., Trucks G W., Schlegel H B., Pople J A (2003), “Gaussian”, Gaussian, Inc., Pittsburgh PA 58 Frost M J., Sharkey P., Smith I W M., (1993), “Reaction between hydroxyl (deuteroxyl) radicals and carbon monoxide at temperatures down to 80 K: experiment and theory”, J Phys Chem., 97, 12254 59 Gesser H., (1955), “The Photolysis of Ammonia in the Presence of Propane and Oxygen”, J Am Chem Soc., 77, 2626 60 Glebov E M , Plyusnin V F., Bazhin N M., Grivin V P Y., (1991), “Reaction of NH2 radical with methanol in gas – phase”, Khimicheskaya Fizika, 10, 1495 61 Hack W., Schacke H., Schroăter M., Wagner H., (1979), 17th Symp., (Int.) Combust 1979, 505 62 Hart E J., Brown W G., (1980), “Oxygen (O(3P)) atom formation in gamma.- and 184.9-nm-irradiated aqueous perchlorate solutions”, J Phys Chem., 84, 2237 63 Hayhurst A N and Kittelson D B., (1972), “Measurement of Hydrogen Atom Concentrations in Flames”, Nature physical science, 235, 136 64 Hehre W J., Stewart R F., and Pople J A (1969), “Self-Consistent Molecular Orbital Methods Use of Gaussian expansions of Slater-type atomic orbitals”, J Chem Phys., 51, 2657 65 Hennig G., Wagner H G., Bunsen B G., (1995), “A study about the reactions of NH2(X2B1) radicals with unsaturated hydrocarbons in the gas phase”, Phys Chem 99, 989 66 Hirooka Y., (1983), “On the reaction of graphite with atomic hydrogen”, Journal of Nuclear Materials, 116, 206 67 Http://www Gaussian.com/g98-reg.htm 68 Ioffe A.A., Bulatov V.P., Lozovsky V.A., Goldenberg M.Ya., Sarkisov O.M., Mansky S.Ya., (1989), “On the reaction of the NH2 radical with SO2 at 298–363 K”, Chemical Physics Letters., 156, 425 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 140 69 James A F., Donald M C., Robert R B., Don K D., (1984), “Products, radical intermediates, and hydrogen atom production in the thermal decomposition of 1,2-dihydronaphthalene”, J Org Chem., 49, 3563 70 Jamieson J W S and Brow G R., (1964), “The kinetics of the reaction of atomic Hydrogen with methane”, Canadian Jouillal of Chemistry., 42, 1638 71 Jayanty R K M., Simonaitis R., Heicklen J., (1976), “Reaction of amidogen with nitric and oxide molecular oxygen”, J Phys Chem., 80, 433 72 Jensen F (2007), Introduction computationnal chemistry, second edition, John Wiley & Sons Ltd 73 Jones D., Morgan P A and Purnell J H., (1977), “Mass spectrometric study of the reaction of hydrogen atoms with ethane”, J Chem Soc., 73, 1311 74 Jones W E., Macknight S D., Teng L., (1973), “Kinetics of atomic hydrogen reactions in the gas phase”, Chem Rev., 73, 407 75 Karp E M., Silbaugh T L., and Campbell C T., (2013), “Energetics of Adsorbed CH3 and CH on Pt(111) by Calorimetry: Dissociative Adsorption of CH3I”, J Phys Chem C, 117, 6325 76 Karp E M., Silbaugh T L., and Campbell C T., (2013), “Energetics of Adsorbed CH3 on Pt(111) by Calorimetry”, J Am Chem Soc, 2013 77 Kassel L S (1928), “Studies in Homogeneous Gas Reactions”, J Phys.Chem., 32, 225 78 Katja R and Keith L., (2008), “Atmospheric Chemistry “Detergent of the atmosphere””, Water & Atmosphere, 16 79 Kendall R A., Dunning T H., and Harrison R J (1992), “Electron affinities of the first-row atoms revisited Systematic basis sets and wave functions”, J Chem Phys., 96, 6796 80 Kerstin N., Björn O R., Per E M S., (1977), “UHF-CI studies of energy barriers for the abstraction and exchange reactions in the system H + CH4.”, Chemical Physics, 26, 59 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 141 81 Kohguchi H., Ogi Y., and Suzuki T., (2008), “Reaction dynamics study on O(1D) + CD4→ OD + CD3: Potential barrier for hydrogen abstraction.”, PCCP, 10, 7222 82 Kohno N., Izumi M., Hiroshi K., Katsuyoshi Y., (2011), “Acceleration of the Reaction OH + CO → H + CO2 by Vibrational Excitation of OH”, J Phys Chem A, 115, 4867 83 Kreevoy M M., Truhlar D G (1986), “In Investigation of Rates and Mechanisms of Reactions, Part 1; Bernasconi, C F., Ed.; Techniques of Chemistry Series 4th ed.”, Vol 6, John Wiley and Sons, New York 84 Kumar A., Pottiboyina V., and Sevilla M D., (2011), “Hydroxyl Radical (OH•) Reaction with Guanine in an Aqueous Environment: A DFT Study”, J Phys Chem B., 115, 15129 85 Kuppermann A (1979), “An exact quantum mechanical transition state theory An overview”, J Phys Chem., 83, 171 86 Kurzer F (2000), “Fulminic acid in the history of organic chemistry”, Journal of Chemical Education, 77, 851 87 Lahankar S A., Chambreau S D., Zhang X., Bowman J M., Suits A G (2007), “Energy dependence of the roaming atom pathway in formaldehyde decomposition”, J Chem Phys., 126, 044314 88 Layfield J P., Sweeney A F., Troya D., (2009), “Direct-dynamics study of the F + CH4, C2H6, C3H8, and i-C4H10 reactions”, J Phys Chem A., 113, 4294 89 Lee S P., Yu T., Lin M C., (1990), “Effects of temperature and lithium on CH3 radical formation in the CH4 oxidative coupling reaction over MgO”, International Journal of Chemical Kinetics, 22, 975 90 Lesclaux R., Veyret, B., Roussel P B., Bunsen B G., (1985), “Kinetic studies of NH2 and HCO reactions with unsaturated hydrocarbons, by flash photolysis and laser resonance absorption”, Phys Chem., 89, 330 91 Lewis M N., White J U., (1939), “The band spectrum of HS”, Physics Reviews (The American Physical Society), 55, 894 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 142 92 Li H Y., Pu M., Ji Y Q., Xu Z F., Feng W L (2004), “Theoretical study on the reaction path and rate constants of the hydrogen atom abstraction reaction of CH2O with CH3/OH”, Chem Phys., 307, 35 93 Lin J J., Shu J., Lee Y T and Yang X., (2000), “Multiple dynamical pathways in the O(1D)+CH4 reaction: A comprehensive crossed beam study”, J Chem Phys., 113, 5287 94 Lin J L and Bent B E., (1993), “Two Mechanisms for Formation of Methyl Radicals during the Thermal Decomposition of CH3I on a Cu(111) Surface.”, J.Phys.Chem., 97, 9713 95 Lin J L., Bent B E., (1993), “Two mechanisms for formation of methyl radicals during the thermal decomposition of methyl iodide on a copper surface”, J Phys Chem., 97, 9713 96 Luigi I., Domenico P., Ghiselli A., Bonavita M S., Violi F., (1992), “Reaction of dipyridamole with the hydroxyl radical”, Lipids, 27, 349 97 Lymar S V and Schwarz H A., (2012), “Hydrogen Atom Reactivity toward Aqueous tert-Butyl Alcohol”, J Phys Chem A, 116, 1383 98 Malcolm W C., (1998), “Nist-Janaf thermochemical Tables”, Fourth Edition, American Institute of Physics, New York, USA 99 Maneshkarimi M., Heydtmann H., (1995), “Infrared chemiluminescence in the systems F + CH4 and F + CH2 F2 The effect of secondary reaction”, Chemical Physics Letters, 234, 182 100 Maranzana A., Ghigo G., Tonachini G., and Barker J R., (2008), The Journal of Physical Chemistry A, 112, 3656 101 Marcelino1 N., Cernicharo1 J., Tercero1 B., and Roueff E (2009), “Discovery of fulminic acid, HCNO, in dack clouds”, Astrophysical Journal, 690, L27 102 Marco A A., Karl N K and George C S., (2008), “Thermodynamics of the Hydroxyl Radical Addition to Isoprene”, The Journal of Physical Chemistry A, 112, 7064 103 Marcus R A (1965), “Dissociation and Isomerization of Vibrationally Excited Species III”; J Chem Phys., 43, 2658 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 143 104 Marcus R A and Rice O K (1951), “The Kinetics of the Recombination of Methyl Radicals and Iodine Atoms”; J Phys Colloid Chem., 55, 894 105 Margitan J J., Kaufman F., Anderson J G., (1974), “The reaction of OH with CH4”, Geophysical Research Letters, 1, 80 106 Masgrau L., Gonza´lez L A., Lluch J M (2003), “Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants”, J Phys Chem A, 107, 4490 107 Mebel A M., Lin M C., Yu T., and Morokuma K (1997), “Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C6H5 + H2 and C6H6 + H Reactions”, J.Phys.Chem A, 101, 3189 108 Meier U., Bittner J., Kohse K H and Just T., (1989), “Discussion of twophoton laser-excited fluorescence as a method of quantitative detection of oxygen atom in flame”, The twenty-Second Symposium (international) on Combustion, 22, 1887 109 Mezyk S P., (2005), “Rate Constant and Activation Energy Measurement for the Reaction of Atomic Hydrogen with Thiocyanate and Azide in Aqueous Solution”, J Phys Chem A, 109, 11823 110 Mezyk S P., Bartels D M., (1997), “Rate of Hydrogen Atom Reaction with Ethanol, Ethanol-d5, 2-Propanol, and 2-Propanol-d7 in Aqueous Solution”, J Phys Chem A, 101, 1329 111 Michael J V., Cowfer J A., Keil D G., Yeh C., (1971), “Absolute rate constants for the reactions of hydrogen atoms with olefins”, J Phys Chem., 75, 1584 112 Miller J A (1996), “Theory and modeling in combustion chemistry”, Proc Combust Inst., 26, 461 113 Miller J A (2001), “Concluding Remarks”, Faraday Discuss., 119, 461 114 Miller J A., Klippenstein S J., Glarborg P., (2003), “A kinetic issue in reburning: The fate of HCNO”, Combustion and Flame 135, 357 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 144 115 Mills F P., Cageao R P., Sander S P., Allen M., Yung Y L., Remsberg E E., Russell J M., and Richter U (2003), “OH column abundance over Table Mountain Facility, California: intraannual variations and comparisons to model predictions for 1997–2001”, J Geophys Res., 108, 4785 116 Moskaleva L V and Lin M C., (1998), “Theoretical Study of the NH2 + C2H2 Reaction”, J Phys Chem A, 102, 4687 117 Müller R., and Salawitch R J (1998), ““Upper stratospheric processes,”in Scientific Assessment of Ozone Depletion, D L Albritton, ed.”, World Meteorological Organization, 6.1–6.44 118 Mu D., Kong W X., Wang S., (2011), A Density Functional Investigation of the Reaction Mechanism of H2O + HCNO”, International journal of quantum chemistry, 111, 165 119 Nam G J., Xia W., Park J., and Lin M C., (2000), “The Reaction of C6H5 with CO: Kinetic Measurement and Theoretical Correlation with the Reverse Process”, J Phys Chem A, 104, 1233 120 Niki H., Daby E E., Weinstock B., (1971), “Mass-spectrometric studies of rate constants for addition reactions of hydrogen and of deuterium atoms with olefins in a discharge-flow system at 300.deg.K”, J Phys Chem., 75, 1601 121 Nguyen T M H., Shaun A C., Jozef P., and Nguyen M T (2004), “Theoretical study of the reaction of the Ethynyl radical with Ammonia (HCºC + NH3): Hydrogen abstraction versus condensation”, Physical ChemistryChemical Physics, 6, 4111 122 Oser H., Stothard N D., Humpfer R., Grotheer H H., Just T., (1992), “Direct measurement of the reaction CH3+OH and its pathways between 300 and 480 K”, Sym (Int.), Combust, [Proc.], 24, 597 123 Palmer D., (2008), “Hydrogen in the Universe.”, NASA 124 Pang J L., Xie H B., Zhang S W., Ding Y H., Tang A Q (2008), “Theoretical study on reaction mechanism of fulminic acid HCNO with CN radical”, J Phys Chem A, 112, 5251 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 145 125 Park J., Burova S., Rodgers A S., and Lin M C., (1999), “Experimental and Theoretical Studies of the C6H5 + C6H6 Reaction”, J Phys Chem A, 103, 9036 126 Park J., Burova S., Rodgers A S., and Lin M C., (1999), “Experimental and Theoretical Studies of the C6H5+C6H6 Reaction”, J Phys Chem A, 103, 9036 127 Park J., Chakraborty D., Bhusari D M., and Lin M C., (1999), “Kinetics of C6H5 Radical Reactions with Toluene and Xylenes by Cavity Ringdown Spectrometry”, J Phys Chem A, 103, 4002 128 Park J., Zhu R S., and Lin M C., (2002), “Thermal decomposition of ethanol I Ab Initio molecular orbital/Rice–Ramsperger–Kassel–Marcus prediction of rate constant and product branching ratios”, J Chem Phys., 117, 3224 129 Park M S., Jung K H., Upadhyaya H P., Volpp H R (2001), “The dynamics of oxygen atom formation in the UV photodissociation of nitromethane”, Chemical Physics, 270, 133 130 Peter B., Carlos E C M., Fracheboud J M., Parr A D., Shallcross D E., Wayne R P and Caralp F., (1993), “Investigation into the pressure dependence between and 10 Torr of the reactions of NO2 with CH3 and CH3O”, J Chem Soc., Faraday Trans., 89, 4163 131 Petersson G A., Bennett A., Tensfeldt T G., Al-Laham M A., Shirley W A., and Mantzaris J (1988), “A complete basis set model chemistry I The total energies of closed-shell atoms and hydrides of the first-row atoms”, J Chem Phys., 89, 2193 132 Pickett H M and Peterson D B., (1996), “Comparison of measured stratospheric OH with prediction,” J Geophys Res., 101, 16789 133 Pilling M J., Seakins P W (1995), “Reaction Kinetics”, Oxford University Press, Oxford, 76-77 134 Polanyi J C and Schreiber J L., (1977), “The reaction of F + H2→ HF + H A case study in reaction dynamics”, Faraday Discuss Chem Soc., 62, 267 135 Rahinov I., Ditzian N., Goldman A., Cheskis S., (2003), “NH2 radical formation by ammonia pyrolysis in a temperature range of 800–1000 K”, Applied Physics B, 77, 541 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 146 136 Ran Q., Yang C H., Lee Y T., Lu I C., Shen G., Wang L., Yang X., (2005), “Molecular beam studies of the F atom reaction with propyne: site specific reactivity”, J Chem Phys., 122, 44307 137 Ravishankara A R., (1988), “Kinetics of Radical Reactions in the Atmospheric Oxidation of CH4”, Ann Rev, Phys Chem., 39, 367 138 Rice O K., and Ramsperger H C (1927), “Curve-Matching Method for QuasiUnimolecular Reactions”, J Am Chem Soc, 49, 416 139 Rosenstock H M., Wallenstein M B., Wahrhaftig A L and Eyring H (1952), “Absolute Rate Theory for Isolated Systems and the Mass Spectra of Polyatomic Molecules”, Proc Nat Acad Sci., 38, 667 140 Russell J J., Seetula J A., Senkan S M., Gutman D., (1988), “Kinetics and thermochemistry of the methyl radical: Study of the CH3 + HCl reaction”, International Journal of Chemical Kinetics, 20, 759 141 Satoshi I., Nobuaki W., (2003), “Rate constant for the reaction of NH2 radical with N atoms”, Nippon Kagakkai Koen Yokoshu, 83, 402 142 Schippers A and Sand W., (1998), “Bacterial leaching of metal sulfides proceeds by two indirect mechanisms via thiosulfate or via polysulfides and sulfur”, Applied and Environmental Microbiology, 65, 319 143 Schlegel H B., Bhalla K C., and Hase W L., (1982), “Ab Initio Molecular Orbital Studies of H + C2H4 and F + C2H4 Comparison of the Energetics”, J Phys Chem., 86, 4883 144 Shaun A C., Nguyen T M H., Rehab I M E., Nguyen M T., and Jozef P (2005), “Pulsed laser photolysis and quantum chemical – statistical rate study of the reaction of the Ethynyl radical with water vapor”, Journal of Chemical Physics, 122, 114307 145 Shestov A A., Popov K V., Knyazev V D., (2005), “Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 radical-radical reactions”, J Phys Chem A., 109, 6249 146 Shi C Y., Feng D., Sun S., Zhang H., Li G., Feng J K., Kong F A., (2007), “Reaction of CH3 with NO2”, Chin J Chem Phys., 20, 31 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 147 147 Smith J A., Cameron E., Ashfold M N R., Mankelevich Y A., Suetin N V., (2001), “On the mechanism of CH3 radical formation in hot filament activated CH4/H2 and C2H2/H2 gas mixtures”, Diamond and Related Materials, 10, 358 148 Sosa C., Schlegel H B., (1987), “Calculated barrier heights for OH + C2H2 and OH + C2H4 using unrestricted Moeller-Plesset perturbation theory with spin annihilation”, J Am Chem Soc., 109, 4193 149 Steacie E W R., (1954), “Atomic and free radical reactions” American Chemical Society NIonograph 125 Reinhold, New Yorli 150 Stella M R., (2007), “The Atmospheric Oxidation of the HS Radical: Reaction with NO2”, Journal of Atmospheric Chemistry, 56, 21 151 Stella M R., Fernando R O., (2000), “Atmospheric reaction between the HS radical and chlorine”, Chemical Physics Letters, 318, 340 152 Sworski T J., Hochanadel C J., Ogren P J., (1980), “Flash photolysis of water vapor in methane Hydrogen and hydroxyl yields and rate constants for methyl reactions with hydrogen and hydroxyl”, J Phys Chem., 84, 129 153 Szabo A., Ostlund N S (1989), “Modern Quantum Chemistry: Introduction to Advanced Structure Theory”, Dover Publications, Inc., Mineola, New York 154 Taylor H A and Burton M., (1939), “The Reactions Between Methyl Radicals”, J Chem Phys., 7, 675 155 Tokmakov I V and Lin M C., (2004), “Combined Quantum Chemical/RRKMME Computational Study of the Phenyl + Ethylene, Vinyl + Benzene, and H + Styrene Reactions”, The Journal of Physical Chemistry A, 108, 9697 156 Townsend D., Lahankar S A., Lee S K., Chambreau S D., Suits A G., Zhang X., Rheinecker J., Harding L B., Bowman J M (2004), “The Roaming Atom: Straying from the Reaction Path in Formaldehyde Decomposition”, Science, 306, 1158 157 Tsang W., Hampson R F., (1986), “Chemical Kinetic Data Base for Combustion Chemistry Part I Methane and Related Compounds”, J Phys Chem Ref Data, 15, 1087 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 148 158 Tully F P., Ravishankara A R., Thompson R L., Nicovich J M., Shah R C., Kreutter N M., Wine P H., (1981), “Kinetics of the reactions of hydroxyl radical with benzene and toluene”, J Phys Chem., 85, 2262 159 Truong T N., (1994), “A direct ab initio dynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods An application to the CH4+H↔CH3+H2 reaction”, The Journal of Chemical Physics, 100, 8014 160 Visscher C., Lodders K., and Fegley B., (2006), “Atmospheric chemistry in giant planets, brown dwarfs, and low-mass dwarf stars II Sulfur and phosphorus”, The Astrophysical Journal, 648, 1181 161 Wang S., Pickett H M., Pongetti T J., Cheung R., Yung Y L., Shim C., Li Q., Canty T., Salawitch R J., Jucks K W., Drouin B., and Sander S P., (2013), “Validation of aura MLS OH measurement with FTUVS total OH column measurement at TMF, California,” J Geophys Res (to be published) 162 Tiee J J., Wampler F B., Oldenborg R C., Rice W W., (1981), “Spectroscopy and reaction kinetics of HS radicals”, Chem Phys Lett., 82, 80 163 Wang S., Yu J K., Ding D J., Sun C C (2007), “Theoretical study on the mechanism of OH + HCNO reaction”, Theor Chem Acc, 118, 337 164 Washida N., (1980), “Reaction of methyl radicals with O(3P), O2 and NO”, J Chem Phys., 73, 1665 165 Washida N., Akimoto H., and Okuda M., (1980), “Reaction of methyl radicals with ozone”, J Chem Phys., 73, 1673 166 Wayne R P., (2002), “Chemistry of Atmospheres”, Oxford University Press 167 Wenhui F and John F H (2006), “Kinetics of the CN + HCNO Reaction”, J Phys Chem A, 110, 12184 168 Wenhui F and John F H (2007), “Kinetics of the O + HCNO Reaction”, J Phys Chem A, 111, 10654 169 Wenhui F., Justin P M., and John F H (2006), “Kinetics of the OH + HCNO Reaction”, J Phys Chem A, 110, 4458 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an 149 170 Williams B A., Fleming J W., (1997), “Radical species profiles in lowpressure methane flames containing fuel nitrogen compounds”, Combustion and Flame, 110, 171 Wollenhaupt M and Crowley J N., (2000), “Kinetic Studies of the Reactions CH3 + NO2 → Products, CH3O + NO2 → Products, and OH + CH3C(O)CH3 → CH3C(O)OH + CH3, over a Range of Temperature and Pressure”, J Phys Chem A, 104, 6429 172 Wood B J., Wise H., (1969), “Reaction kinetics of gaseous hydrogen atoms with graphite”, J Phys Chem., 73, 1348 173 Wu J Y., Liu J.-Y., Li Z S., Huang X R., Sun C C (2003), “Dual-level Direct Dynamics Studies for the Reactions of Dimethyl Ether with Hydrogen Atom and Methyl Radical”, J Comput.Chem., 24, 593 174 Wu Y., Bottom A., Zhang Z., Ombrello T M., Katta V R., (1997), “Direct measurement of methyl radicals in a methane/air flame at atmospheric pressure by radar REMPI”, J Chem Phys., 107, 6196 175 Xu Z F and Lin M C (2003), “Kinetics and mechanism for the CH2O + NO2 reaction: A computational study”, Int J Chem Kinet., 35, 184 176 Yacovitch T I., Garand E., Kim J B., Hock C., Theis T and Neumark D M., (2012), “Vibrationally resolved transition state spectroscopy of the F + H2 and F + CH4 reactions”, Faraday Discuss., 157, 399 177 Yamada F., Slagle I R., Gutman D., (1981), “Kinetics of the reaction of methyl radicals with nitrogen dioxide”, Chemical Physics Letters, 83, 409 178 Yan J, Yang J, Liu Z, (2005), “SH radical: the key intermediate in sulfur transformation during thermal processing of coal”, Environ Sci Technol, 39, 5043 179 Yoshimura, Yasunori; Toshio Kasai, Hiroshi Ohoyama and Keiji Kuwata (1995) "Nascent HF + and HSO(2A') formations in the elementary reactions of F + H2S and HS + O3 and the internal energy distributions" Canadian Journal of Chemistry, 73, 204 Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn C.33.44.55.54.78.65.5.43.22.2.4 22.Tai lieu Luan 66.55.77.99 van Luan an.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.C.33.44.55.54.78.655.43.22.2.4.55.22 Do an.Tai lieu Luan van Luan an Do an.Tai lieu Luan van Luan an Do an Stt.010.Mssv.BKD002ac.email.ninhd 77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77.77.99.44.45.67.22.55.77.C.37.99.44.45.67.22.55.77t@edu.gmail.com.vn.bkc19134.hmu.edu.vn.Stt.010.Mssv.BKD002ac.email.ninhddtt@edu.gmail.com.vn.bkc19134.hmu.edu.vn