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Advances in quantum chemistry. Volume 32, Quantum Systems in Chemistry and Physics. Part II /
The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford,...
| Call Number: | Libro Electrónico |
|---|---|
| Other Authors: | |
| Format: | Electronic eBook |
| Language: | Inglés |
| Published: |
San Diego :
Academic Press,
1999.
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| Series: | Advances in quantum chemistry ;
v. 32. |
| Subjects: | |
| Online Access: | Texto completo Texto completo |
Table of Contents:
- Front Cover; Advances in Quantum Chemistry, Volume 32; Copyright Page; Contents Volume 32; Contributors Volume 32; Contents Volume 31; Contributors Volume 31; Preface; Workshop Participants; Chapter 1. Ab Initio Relativistic Quantum Chemistry: Four Components Good, Two Components Bad!; Chapter 2. Modern VB Representations of CASSCF Wave Functions and the Fully Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy; Chapter 3. On the Electronic Structure of ScB+: Ground and Low-Lying Excited States.
- Chapter 4. On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-acetamideChapter 5. Gas-Phase Conformational Analysis of (R, R)-Tartaric Acid, Its Diamide, N, N, N', N', -Tetramethyldiamide, and Model Compounds; Chapter 6. Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra; Chapter 7. Ab Initio Determination of Band Structures of Vibrational Spectra of Nonrigid Molecules: Applications to Methylamine and Dimethylamine; Chapter 8. Gauge Invariance and Multipole Moments.
- Chapter 9. Vertical Electron Transitions in Rydberg RadicalsChapter 10. Time-Dependent Quantum Treatment of Two-Color Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation; Chapter 11. Methods Involving Complex Coordinates Applied to Atoms; Chapter 12. Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model; Chapter 13. New ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water.
- Chapter 14. Systematic Sequences of Even-Tempered Gaussian Primitives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation ModelsChapter 15. Beyond the Transition State Treatment; Index.