Tính toán phổ dao động của D-Glucose bằng phương pháp DFT

I HC QUC GIA H NI TRNG I HC KHOA HC T NHIấN NGUYN TH THY TNH TON PH DAO NG CA D-GLUCOSE BNG PHNG PHP DFT LUN VN THC S KHOA HC H Ni - 2015 I HC QUC GIA H NI TRNG I HC KHOA HC T NHIấN NGUYN TH THY TNH TON PH DAO NG CA D-GLUCOSE BNG PHNG PHP DFT Chuyờn ngnh : Quang hc Mó s : 60440109 LUN VN THC S KHOA HC NGI HNG DN KHOA HC: TS HONG CH HIU H Ni - 2015 LI CM N Li u tiờn em xin gi li cm n sõu sc ti: Thy giỏo TS.Hong Chớ Hiu ngi ó trc tip ch bo tn tỡnh, giỳp em sut thi gian hc v hon thnh lun ny ng thi, em rt cm kớch trc s ng h v giỳp nhit tỡnh ca TS.Nguyn Tin Cng v ThS.Nguyn Vn Thnh ó ch bo cho em v mt s phn mm v nhng vng mc quỏ trỡnh lm vic Em cng xin gi li cm n chõn thnh nht ti tt c cỏc Thy Cụ, Tp th cỏn b B mụn Vt lý quang, cựng ton th ngi thõn, gia ỡnh v bn bố ó giỳp , ng viờn em cú th hon thnh lun ny Qua õy, em cng chõn thnh gi li cm n n cỏc Thy Cụ Khoa Vt lý ó dy bo v to mi iu kin thun li cho em sut quỏ trỡnh hc v hon thnh lun ca em H Ni, ngy 05 thỏng 02 nm 2015 Hc viờn cao hc Nguyn Th Thy MC LC M U CHNG I: TNG QUAN V PHNG PHP DFTError! Bookmark not defined 1.1 Gii thiu v lý thuyt phim hm mt (DFT)Error! Bookmark not defined 1.1.1 Bai toan ca hờ nhiờu hat Error! Bookmark not defined 1.1.2 Y tng ban õu vờ DFT : Thomas-Fermi va cac mụ hinh liờn quan Error! Bookmark not defined 1.1.3 Cac inh ly Hohenberg-Kohn Error! Bookmark not defined 1.1.4 Gii thiờ u vờ orbital va ham nng lng Kohn-ShamError! Bookmark not defined 1.1.5 Phim ham gõn ỳng mt a phng (LDA Local Density Approximation) Error! Bookmark not defined 1.1.6 Phng phap gõn ỳng gradient suy rng (GGA)Error! Bookmark not defined 1.1.7 Mụ hỡnh lý thuyt phim ham mt Dmol3.Error! Bookmark not defined 1.2.2 Ngun gc va cu trỳc ph Raman Error! Bookmark not defined 1.2.3 Cac nguyờn tc chn lc cho ph Hng ngoai va ph Raman Error! Bookmark not defined 1.2.4 S dao ng ca phõn t nguyờn t Error! Bookmark not defined 1.2.5 So sanh ph Raman va ph Hng ngoai Error! Bookmark not defined 1.2.6 ng dng ca phng phap phõn tớch ph RamanError! Bookmark not defined CHNG II: PHNG PHP NGHIấN CU V XY DNG Mễ HèNH TNH TON Error! Bookmark not defined 2.1 Tng quan v Glucose Error! Bookmark not defined 2.1.1 Cac phõn t Sacchride Error! Bookmark not defined 2.1.2 Glucose Error! Bookmark not defined 2.1.2.1 nh ngha Error! Bookmark not defined 2.1.2.2 Trang thai t nhiờn Error! Bookmark not defined 2.1.2.3 Tớnh cht Vt lý Error! Bookmark not defined 2.1.3 Cụng thc cu tao Error! Bookmark not defined 2.1.4 Tớnh cht húa hc Error! Bookmark not defined 2.1.5 iờu ch va ng dng Error! Bookmark not defined 2.1.5.1 iờu ch Error! Bookmark not defined 2.1.5.2 ng dng Error! Bookmark not defined 2.1.6 Tõm quan trng ca Glucose i sngError! Bookmark not defined 2.1.7 Mt s nghiờn cu quang ph hc dao ng ca Glucose Error! Bookmark not defined 2.2 Phng phỏp tớnh toỏn Error! Bookmark not defined 2.3 Mụ hỡnh v cỏc thụng s tớnh toỏn Error! Bookmark not defined 2.3.1 Cu trỳc phõn t ca D-Glucose Error! Bookmark not defined 2.3.2 Cu trỳc phõn t ca H2O Error! Bookmark not defined 2.3.3 Xõy dng mụ hỡnh D-Glucose cú thờm phõn t H2O nghiờn cu nh hng ca H2O lờn ph Raman ca D-Glucose Error! Bookmark not defined CHNG III: KT QU V THO LUN Error! Bookmark not defined 3.1 c trng ph Raman ca v D-Glucose Error! Bookmark not defined 3.1.1 Vựng ph t 1700 cm-1 Error! Bookmark not defined 3.1.2 Vựng ph t 27003200cm-1 Error! Bookmark not defined 3.1.3 Vựng ph t 33003900cm-1 Error! Bookmark not defined 3.2 c trng ph Raman ca phõn t H2O Error! Bookmark not defined 3.3 nh hng ca H2O lờn ph Raman ca D-Glucose.Error! Bookmark not defined 3.3.1 nh hng ca H2O lờn ph Raman ca D-Glucose khong tõn s lõn cn 1600cm-1 Error! Bookmark not defined 3.3.2 nh hng ca H2O lờn ph Raman ca D-Glucose khong tõn s 3600cm-1 3800cm-1 Error! Bookmark not defined CHNG IV: KT LUN Error! Bookmark not defined TI LIU THAM KHO DANH MC BNG BIU Bng 1.1: Cỏc phim hm GGA c s dng chng trỡnh Dmol3 Error! Bookmark not defined Bng 2.1: Cỏc nh dao ng ca D-Glucose khụ vựng CH Error! Bookmark not defined Bng 2.2: Cỏc thụng s v khong cỏch v gúc liờn kt ca D-Glucose v D- Glucose ó ti u Error! Bookmark not defined Bng 2.3: Mụ hỡnh v cỏc thụng s v khong cỏch, gúc liờn kt ca H2O ó ti u Error! Bookmark not defined Bng 3.1: Cỏc mode dao ng v loi dao ng tng ng ca v D-Glucose khong t 1700cm-1 Error! Bookmark not defined Bng 3.2: Cỏc mode dao ng v loi dao ng tng ng ca v D-Glucose khong t 2700 3200cm-1 Error! Bookmark not defined Bng 3.3: Cỏc mode dao ng v loi dao ng tng ng ca v D-Glucose khong t 3300 3900cm-1 Error! Bookmark not defined Bng 3.4: Cỏc mode dao ng v loi dao ng tng ng ca H2O Error! Bookmark not defined Bng 3.5: S thay i s súng ca D-Glucose cha cú phõn t H2O v ó cú mt phõn t H2O, hai phõn t H2O khong lõn cn 1600cm-1 Error! Bookmark not defined Bng 3.6: S thay i s súng ca D-Glucose cha cú phõn t H2O v ó cú mt phõn t H2O, hai phõn t H2O khong lõn cn 1600cm-1 Error! Bookmark not defined Bng 3.7: S thay i s súng ca D-Glucose cha cú phõn t H2O v ó cú mt phõn t H2O, hai phõn t H2O khong lõn cn 3600 3800cm-1 Error! Bookmark not defined i Bng 3.8: S thay i s súng ca D-Glucose cha cú phõn t H2O v ó cú mt phõn t H2O, hai phõn t H2O khong lõn cn 3600 3800cm-1 Error! Bookmark not defined ii DANH MC HèNH V Hỡnh 1.1 : S khỏc v c ch gia ph Raman v ph hng ngoi Error! Bookmark not defined Hỡnh 1.2: Cỏc mode dao ng chun tc ca phõn t CO2 (+ v ký hiu tng ng cho cỏc dao ng ti v lui theo hng vuụng gúc vi mt phng giy 25 Hỡnh 1.3: S thay i moment lng cc ca phõn t H2O sut mi quỏ trỡnh dao ng chun tc 26 Hỡnh 1.4: S phõn cc ca mt phõn t gm hai nguyờn t di tỏc ng ca in trng .26 Hỡnh 1.5: S thay i ca cỏc ellipsoid phõn cc sut quỏ trỡnh dao ng ca phõn t CO2 28 Hỡnh 1.6: S khỏc gia dao ng v phõn t CO2 29 Hỡnh 1.7: S thay i ca cỏc ellipsoid phõn cc sut quỏ trỡnh dao ng chun tc ca phõn t H2O 29 Hỡnh1.8: Cỏc mc nng lng ca phõn t nguyờn t 30 Hỡnh 1.9: Dao ng ca phõn t nguyờn t Error! Bookmark not defined Hỡnh 1.10: Biu th nng ca mt dao ng iu hũa 32 Hỡnh 1.11: Hm súng(trỏi ) v cỏc phõn b xỏc sut phi ca dao ng t iu hũa 34 Hỡnh 1.12: ng cong th nng cho mt phõn t hai nguyờn t ng cong nột lin cho thy th nng Morse xp x vi th nng thc t ng nột t l ng cong th nng cho dao ng iu hũa v l nng lng phõn ly theo lý thuyt v quang ph Error! Bookmark not defined Hỡnh 2.1: Cụng thc cu to ca Glucose Error! Bookmark not defined Hỡnh 2.2: Cụng thc cu to dng mch h ca GlucoseError! Bookmark not defined Hỡnh 2.3: Cụng thc cu to mch vũng ca GlucoseError! defined iii Bookmark not Hỡnh 2.4: S chuyn húa qua li gia Glucose v Glucose.Error! Bookmark not defined Hỡnh 2.5: Cụng thc cu to ca D-Glucose v L-Glucose.Error! Bookmark not defined Hỡnh 2.6: S quỏ trỡnh lờn men ru Error! Bookmark not defined Hỡnh 2.7: S quỏ trỡnh lờn men Axit Lactic 49 Hỡnh 2.8: Ph Raman ca dung dch D-Glucose vi nng 22% v 50% theo Mathlouthi v Luu 51 Hỡnh 2.9: Ph FT-Raman ca dung dch -D-Glucose khụ v t theo Joanna Goral .52 Hỡnh 2.10: Ph FT-Raman ca dung dch -D-Glucose khụ v ttheo Joanna Goral .53 Hỡnh 2.11: Ph FT-IR ca D-Glucose khụ vựng CH .55 Hỡnh 2.12: Cu to dng mch vũng ca D-Glucose v D-Glucose Error! Bookmark not defined Hỡnh 2.13: Cu trỳc dng mch vũng ca -D-Glucose v -D-Glucose c mụ phng bng phn mm Materials Studio.Error! Bookmark not defined Hỡnh 2.14: Cu trỳc dng mch vũng ca -D-Glucose v -D-Glucose c mụ phng bng phn mm Materials Studio ó ti u Error! Bookmark not defined Hỡnh 2.15: a th nng lng ca quỏ trỡnh ti u húa mụ hỡnh D-Glucose b th nng lng ca quỏ trỡnh ti u húa mụ hỡnh D-Glucose Error! Bookmark not defined Hỡnh 2.16: a D-Glucose trng thỏi HOMO b D-Glucose trng thỏi LUMO c D-Glucose trng thỏi HOMO e H2O trng thỏi HOMO d D-Glucose trng thỏi LUMO f H2O trng thỏi LUMO Error! Bookmark not defined Hỡnh 2.17: Cỏc v trớ t phõn t H2O vo mụ hỡnh ó c ti u ca D- Glucose Error! Bookmark not defined iv Hỡnh 2.18: Cỏc v trớ t phõn t H2O vo mụ hỡnh ó c ti u ca D- Glucose Error! Bookmark not defined Hỡnh 3.1: a Ph Raman ca -D-Glucose khong tn s t 04000 cm-1 b Ph Raman ca -D-Glucose khong tn s t 04000 cm-1 Error! Bookmark not defined Hỡnh 3.2: a Ph Raman ca b Ph Raman ca D-Glucose khong tn s 1700cm-1 D-Glucose khong tn s 1700cm-1 Error! Bookmark not defined Hỡnh 3.3: a Ph Raman ca b Ph Raman ca D-Glucose khong tn s 2700 - 3200 cm-1 D-Glucose khong tn s 2700 - 3200 cm-1 Error! Bookmark not defined Hỡnh 3.4: a Ph Raman ca b Ph Raman ca D-Glucose khong tn s 3300 - 3900 cm-1 D-Glucose khong tn s 3300 - 3900 cm-1 Error! Bookmark not defined Hỡnh 3.5: Ph Raman ca phõn t H2O Error! Bookmark not defined Hỡnh 3.6: Ph Raman thu c ca D-Glucose khong lõn cn 1600cm-1 a Khi cha cú H2O b Khi cú H2O v trớ c Khi cú H2O v trớ d Khi cú H2OError! Bookmark not defined Hỡnh 3.7: Ph Raman thu c ca D-Glucose khong lõn cn 1600cm-1 a Khi cha cú H2O b Khi cú H2O v trớ c Khi cú H2O v trớ d Khi cú H2OError! Bookmark not defined Hỡnh 3.8: Cu hỡnh ca D-Glucose trc v sau tớnh toỏn.Error! Bookmark D-Glucose trc v sau tớnh toỏn.Error! Bookmark not defined Hỡnh 3.9: Cu hỡnh ca not defined Hỡnh 3.10: Ph Raman thu c ca D-Glucose khong 3600 - 3800cm-1 v a Khi cha cú H2O b Khi cú H2O v trớ c Khi cú H2O v trớ d Khi cú H2OError! Bookmark not defined Hỡnh 3.11: Ph Raman thu c ca D-Glucose khong 3600 - 3800cm-1 a Khi cha cú H2O b Khi cú H2O v trớ c Khi cú H2O v trớ d Khi cú H2OError! Bookmark not defined vi CC Kí HIU V T VIT TT : Lng in tớch chuyn t cỏc phõn t t tớnh sang phõn t phi t AO: Qu o nguyờn t (Atomic orbital) DFT: Lý thuyt phim hm mt (Density functional theory) : Tng nng lng : i lc in t ca phõn t phi t : Nng lng liờn kt gia cỏc phõn t : Nng lng ca trng thỏi singlet : Nng lng ca trng thỏi triplet : Nng lng tng quan trao i HOMO: Qu o phõn t cao nht b chim (Highest occupied molecular orbital) HS: Spin cao (High spin) : Tham s tng quan trao i hiu dng : ng nng LS: Spin thp (Low spin) LUMO: Qu o phõn t thp nht khụng b chim (Lowest unoccupied molecular orbital) m: Moment t n: in tớch MDED: Mt bin dng in t (Molecular Deformation Electron Density) MO: Qu o phõn t (Molecular orbital) S: Tng spin SOMO: Qu o b chim bi mt in t SE: Tng tỏc siờu trao i (Super Exchange Interaction) DE: Tng tỏc trao i kộp (Double Exchange Interaction ) DOS: Mt trng thỏi (Density Of States) LDA: Phim hm gn ỳng mt a phng (Local Density Approximation) GGA: Phng phỏp gn ỳng gradient suy rng (Generalized Gradient Approximation) LCAO: T hp tuyn tớnh cỏc orbital nguyờn t (Linear Combination of Atomic Orbital) vii TI LIU THAM KHO Ting anh Black-Schaffer A M (2010), RKKY coupling in graphene, PHYSICAL REVIEW B, vol 81, pp 205416 Born M., Blinder S M (1927), Annalen der physic, Physik, 84, pp 457484 Brack M (1985), Semiclassical description of nuclear bulk properties In Density-Functional Methods in Physics, New York: Plenum, pp 331-379 Castro Neto A H., Guinea F., Peres N M R and Novoselov K S., and Geim A K (2009), The electronic properties of grapheme, Rev Mod Phys 81, pp 109 F A Momany, M Appell, G Strati and J L Willett, Carbohydrate Research 339 (2004) 553-567 E C CORBETT and V ZICHY Department of Chemistry, University of Southampton, Southampton SO9 SNH, U.K; 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