Ideas of Quantum Chemistry P84 ppsx

... contemporary quantum chemistry. 46 By the way, to calculate the electrostatic interaction energy of the molecules A and B we have to take (instead of a probe) the nuclei of the molecule B and sum of the ... courtesy of the authors. 804 14. Intermolecular Motion of Electrons and Nuclei: Chemical Reactions Fig. 14.14. A schematic representation of the molecular orbitals and th...

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... IDEAS OF QUANTUM CHEMISTRY C ONTENTS Introduction XXI 1. TheMagicofQuantumMechanics 1 1.1 Historyofarevolution 4 1.2 Postulates 15 1.3 TheHeisenberguncertaintyprinciple ... 73 2.2.3 Ananalogy 75 VII

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... FUNCTIONS OF CLASS Q The postulates of quantum mechanics, especially the probabilistic interpretation of the wave function given by Max Born, limits the class of functions allowed (to “class Q”, or quantum ). Any ... square of the spin S 2 and one of its components S z . 2.1.11 INDICES OF SPECTROSCOPIC STATES In summary, assumptions about the homogeneity of space and time, i...

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... separation t =t  =0. 3.1 A glimpse of classical relativity theory 97 Galileo Galilei (1564–1642), Italian scientist, professor of mathemat- ics at the University of Pisa. Only those who have visited ... specialized in the precise measurements of the speed of light. His older colleague Edward Williams Mor- ley was American physicist and chemist, pro- fessor of chemistry at Weste...

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... characterized by the density of states (the number of states per unit energy) as a function of en- ergy. This may cause some confusion, because the number of continuum states in density of states any energy ... at the University of Chicago. Franck also partici- pated in the Manhattan Project. As a freshman at the Department of Law at the University of Heidelberg he made the ac...

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... let us ignore the quantum nature of these vibrations 56 ). 56 Electronic energy hypersurfaces represent the potential energy surface (PES) for the motion of the nuclei. In the quantum mechanical ... set) of the system: the 3s orbital of Na (when the electron resides on Na; we have atoms) denoted by |3s and the 3p z orbital of Cl (when the electron is on Cl; we have ions, z is t...

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... unexpected. Reasoning like that given above has a great value as part of our understanding of chemistry, of speaking about chemistry, of predicting and of discussing structures. This is why we need hybridization. ... result of many years of coding by several tens of quantum chemists working under John Pople. Pople was given Nobel Prize in 1998 mainly for this achievement....

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... quantum chemistry 463 Fig. 9.15. a) A sketch of the valence band for a regular planar lattice of ground-state hydrogen atoms and b) the valence band, as computed in the laboratory of Roald Hoffmann, ... every detail of this tangle of bands. 38 J M.André,J.Delhalle,J L.Brédas, Quantum Chemistry Aided Design of Organic Polymers”, World Scientific, Singapore, 1991. 39 Besides t...

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... one of the founders of solid state quantum chemistry. More oriented towards chemistry than Levin’s book. Solid state the- ory was traditionally the domain of physicists, some concepts typical of ... textbook of solid state chemistry. The theory of periodic systems (es- pecially semiconductors) is presented in about 230 pages. R. Hoffmann, “Solids and Surfaces. A Chemist’s Vi...

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... direction of ∇ρ, we end up at a maximum of ρ. The compact set of starting points which converge in this way to the same maximum is called the basinofattractionofthismaximum, and the position of the ... concentra- tions of ρ in the regions between nuclei? If yes, will it happen for every pair of nuclei or for some pairs only? This is of obvious importance for chemistry, which de...

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