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

ISBN-13: 9780792346999 / Angielski / Twarda / 1998 / 399 str.

McWeeny; Stephen Wilson; Roy McWeeny

Opis

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.

Spis treści

Preface. Introduction: The European Workshop `Quantum Systems in Chemistry and Physics; R. McWeeny. I: Trends in Methods. 1. Separability in Quantum Mechanics; R. McWeeny. 2. Optimized Effective Potential for Atoms and Molecules; T. Grabo, et al. 3. The Relativistic Quantum Defect Orbital Method and Some of Its Applications; I. Martin. 4. A New Approach for Valence-bond Calculations: CASVB; T. Thorsteinsson, et al. 5. Studies on Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions; M.A.C. Nascimento. II: Trends in Applications. 6. The Characteristic (Crossover) Temperature in the Theory of Thermally Activated Tunneling Processes; S.G. Christov. 7. An Improved Method of Relaxation Rate Calculation in Double-Well Potential Systems; L. Mihailov, et al. 8. Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer; H. Chojnacki. 9. Effect of the Vibrational/Rotational Energy Partitioning on the Energy Transfer in Atom-Triatomic Molecule Collisions; I. Rosenblum, et al. 10. Fragmentation of Ar3+: The Role of Rotational and Vibrational Predissociation Dynamics; E. Buonomo, F.A. Gianturco. 11. Sampling the Initial Conditions for Quasi-Classical Trajectory Studies of Vibrational Predissociation Dynamics; G. Delgado-Barrio, et al. 12. Energy Estimates for Local Chemical Processes in Condensed Matter; C. Pisani. S. Casassa. 13. Theoretical Study of the TiO2 and MgO Surface Acidity and the Adsorption of Acids and Bases; A. Markovits, et al. 14. Optical Spectra of High- Temperature Superconductors; M. Georgiev, L. Mihailov. III: Additional Contributions. 15. Multireference Brillouin-Wigner Coupled-Cluster Theory: Hilbert Space Approach; J. Masik, I. Hubac. 16. Core-Valence Separation for an Open-Shell Atom in the LST-DFT Scheme; L.S. Georgiev, et al. 17. On the Accuracy of the Algebraic Approximation in Molecular Electronic Structure Studies: Matrix Valence-Bond Calculations for the Hydrogen Molecular Ground State; D. Moncrieff, S. Wilson. 18. On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinants; C. Amovilli. 19. The Calculation of Some Processes Involving Transitions in the Continuum; R. Moccia, et al. 20. Revisiting the Off-Center Impurity Problem: Reorientational Rates of Hindered Rotators; M. Ivanovitch, et al.