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 Approximation decoupling of rotation and The kinetic energy operators of translation rotation and vibrations . 245 Separation of translational rotational and vibrational motions . 246 Non-bound states . 247 Adiabatic diabatic and non-adiabatic Crossing of potential energy curves for The non-crossing rule. 255 Simulating the harpooning effect in the NaCl Polyatomic molecules and conical Conical intersection. 262 Berry phase. 264 Beyond the adiabatic approximation. 268 Muon catalyzed nuclear fusion .268 Russian dolls - or a molecule within 7. Motion of Nuclei. 275 Rovibrational spectra - an example of accurate calculations atom - diatomic molecule. 278 Coordinate system and Anisotropy of the potential Adding the angular momenta in quantum Application of the Ritz Calculation of rovibrational Force fields FF . 284 Local Molecular Mechanics MM .290 Bonds that cannot Bonds that can break. 291 Global molecular mechanics. 292 Multiple minima catastrophe .292 Is it the global minimum which counts .293 Small amplitude harmonic motion - normal Theory of normal Zero-vibration energy. 303 Molecular Dynamics MD . 304 The MD idea. 304 What does MD offer us .306 What to worry about . 307 MD of non-equilibrium Quantum-classical Simulated annealing. 309 Langevin Dynamics. 310 Monte Carlo Dynamics. 311 Car-Parrinello dynamics. 314 Cellular automata. 317 8. Electronic Motion in the Mean Field Atoms and Hartree-Fock method - a bird s eye Spinorbitals. 329 Contents XI Variables. 330 Slater determinants. 332 .
