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Ideas of Quantum Chemistry P2

Ideas of Quantum Chemistry P2 shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. | X Contents 6.8.3 Approximation decoupling of rotation and vibrations.244 6.8.4 The kinetic energy operators of translation rotation and vibrations . 245 6.8.5 Separation of translational rotational and vibrational motions . 246 6.9 Non-bound states . 247 6.10 Adiabatic diabatic and non-adiabatic approaches.252 6.11 Crossing of potential energy curves for diatomics.255 6.11.1 The non-crossing rule. 255 6.11.2 Simulating the harpooning effect in the NaCl molecule.257 6.12 Polyatomic molecules and conical intersection.260 6.12.1 Conical intersection. 262 6.12.2 Berry phase. 264 6.13 Beyond the adiabatic approximation. 268 6.13.1 Muon catalyzed nuclear fusion .268 6.13.2 Russian dolls - or a molecule within molecule.270 7. Motion of Nuclei. 275 7.1 Rovibrational spectra - an example of accurate calculations atom - diatomic molecule. 278 7.1.1 Coordinate system and Hamiltonian.279 7.1.2 Anisotropy of the potential V.280 7.1.3 Adding the angular momenta in quantum mechanics.281 7.1.4 Application of the Ritz method.282 7.1.5 Calculation of rovibrational spectra.283 7.2 Force fields FF . 284 7.3 Local Molecular Mechanics MM .290 7.3.1 Bonds that cannot break.290 7.3.2 Bonds that can break. 291 7.4 Global molecular mechanics. 292 7.4.1 Multiple minima catastrophe .292 7.4.2 Is it the global minimum which counts .293 7.5 Small amplitude harmonic motion - normal modes.294 7.5.1 Theory of normal modes.295 7.5.2 Zero-vibration energy. 303 7.6 Molecular Dynamics MD . 304 7.6.1 The MD idea. 304 7.6.2 What does MD offer us .306 7.6.3 What to worry about . 307 7.6.4 MD of non-equilibrium processes.308 7.6.5 Quantum-classical MD.308 7.7 Simulated annealing. 309 7.8 Langevin Dynamics. 310 7.9 Monte Carlo Dynamics. 311 7.10 Car-Parrinello dynamics. 314 7.11 Cellular automata. 317 8. Electronic Motion in the Mean Field Atoms and Molecules.324 8.1 Hartree-Fock method - a bird s eye view.329 8.1.1 Spinorbitals. 329 Contents XI 8.1.2 Variables. 330 8.1.3 Slater determinants. 332 8.1.4 .