Ideas of Quantum Chemistry P40 pps

... concept of a molecular orbital (MO) as a linear combination of atomic or- bitals (LCAO), a section view. From the point of view of mathematics, it is an expansion in a series of a complete set of ... is why chemistry is mainly the science of outer shell orbitals. The mathematical meaning of LCAO. From mathematical point of view, for- AO basis set mula (8.49) represents a e...

Ngày tải lên: 06/07/2014, 09:20

... the motion of the nu- clei 228 diagram of Jabło ´ nski 391 diamagnetic effect 668 diamagnetic spin–orbit contribution 669 digonal hybridization 408 dilation of time 104 dimension of atomic orbital ... 734 teleportation 47 template interaction 751 tetrahedral hybridization 408 theorem of Brillouin 527 theorem of Koopmans 393 theory of resonance 521 thermalization 307 thermodynami...

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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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... necessary for understanding quantum chemistry. What is needed? • Postulates of quantum mechanics, Chapter 1 (necessary). • Matrix algebra, Appendix A, p. 889 (advised). • Centre -of- mass separation, Appendix ... as of one of its components, denoted by ˆ J z ) commute. One is able, therefore, to measure simultaneously the energy, the square of to- tal angular momentum as well as...

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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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... linear combination of the hydrogen atom orbitals ( ˆ H is the Hamiltonian, ˆ J 2 is the operator of the square of the angular momentum, ˆ J z is the operator of the z-component of the angular momentum): a) ... the energy of the levels will: a) stay the same; b) decrease four times; c) increase twice; d) decrease twice. 2. Tunnelling of a particle through a system of two rectan...

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... coordinate system (SFCS) is composed of: • the kinetic energy of the centre of mass, • the rotational energy of the whole molecule, • the kinetic energy of the internal motions (“vibrations”), • ... director of the Ecole Polytechnique in Paris. In 1829 Coriolis introduced the notion of work, the equivalence of work and energy, and also a coupling of rotation and vibrations....

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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...

Ngày tải lên: 06/07/2014, 09:20