Quantum Systems in Chemistry and Physics. Trends in Methods and Applications: first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996

__Quantum Systems in Chemistry and Physics__ contains a refereed selection of the papers presented at the first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996. The Workshop brought together leading experts in theoretical chemistry and molecular physics with an interest in the quantum mechanical many-body problem. This volume provides an insight into the latest research in this increasingly important field. Throughout the Workshop, the emphasis was on innovative theory and conceptual developments rather than on computational implementation. The various contributions presented reflect this emphasis and embrace topics such as density matrices and density functional theory, relativistic formulations, electron correlation, valence theory, nuclear motion, response theory, condensed matter, and chemical reactions. __Audience:__ The volume will be of interest to those working in the molecular sciences and to theoretical chemists and molecular physicists in particular. 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