دانلود کتاب Quantum Systems in Chemistry and Physics. Trends in Methods and Applications

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Front Matter....Pages i-viii
The European Workshop ‘Quantum Systems in Chemistry and Physics’....Pages 1-6
Separability in Quantum Mechanics....Pages 7-26
Optimized Effective Potential for Atoms and Molecules....Pages 27-50
The Relativistic Quantum Defect Orbital Method and some of its Applications....Pages 51-65
A New Approach to Valence Bond Calculations: CASVB....Pages 67-85
Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions....Pages 87-108
The Characteristic (Crossover) Temperature in the Theory of Thermally Activated Tunneling Processes....Pages 109-147
An Improved Method of Relaxation Rate Calculation in Double-Well Potential Systems....Pages 149-160
Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer....Pages 161-167
Effect of the Vibrational/Rotational Energy Partitioning on the Energy Transfer in Atom—Triatomic Molecule Collisions....Pages 169-183
Fragmentation of Ar 3 + : The Role of Rotational and Vibrational Predissociation Dynamics....Pages 185-217
Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics....Pages 219-230
Energy Estimates for Local Chemical Processes in Condensed Matter....Pages 231-244
Theoretical Study of the TiO 2 and MgO Surface Acidity and the Adsorption of Acids and Bases....Pages 245-261
Optical Spectra of High-Temperature Superconductors....Pages 263-281
Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach....Pages 283-308
Core-Valence Separation for an Open-Shell Atom in the LST-DFT....Pages 309-321
On the Accuracy of the Algebraic Approximation in Molecular Electronic Structure Studies: VII. Matrix Valence Bond Calculations for the Hydrogen Molecule Ground State....Pages 323-341
On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinants....Pages 343-347
The Calculation of Some Processes Involving Transitions to the Continuum....Pages 349-371
Revisiting the Off-Center Impurity Problem: Reorientational Rates of Hindered Rotators....Pages 373-395
Back Matter....Pages 397-399