Quantum Systems in Chemistry and Physics, Part II (eBook)

Front Cover 1
Advances in Quantum Chemistry, Volume 32 4
Copyright Page 5
Contents Volume 32 6
Contributors Volume 32 8
Contents Volume 31 12
Contributors Volume 31 14
Preface 16
Workshop Participants 18
Chapter 1. Ab Initio Relativistic Quantum Chemistry: Four Components Good, Two Components Bad! 22
Chapter 2. Modern VB Representations of CASSCF Wave Functions and the Fully Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy 72
Chapter 3. On the Electronic Structure of ScB+: Ground and Low-Lying Excited States 90
Chapter 4. On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-acetamide 114
Chapter 5. Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N',-Tetramethyldiamide, and Model Compounds 130
Chapter 6. Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra 148
Chapter 7. Ab Initio Determination of Band Structures of Vibrational Spectra of Nonrigid Molecules: Applications to Methylamine and Dimethylamine 166
Chapter 8. Gauge Invariance and Multipole Moments 188
Chapter 9. Vertical Electron Transitions in Rydberg Radicals 202
Chapter 10. Time-Dependent Quantum Treatment of Two-Color Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation 218
Chapter 11. Methods Involving Complex Coordinates Applied to Atoms 228
Chapter 12. Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model 248
Chapter 13. New ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water 284
Chapter 14. Systematic Sequences of Even-Tempered Gaussian Primitives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation Models 306
Chapter 15. Beyond the Transition State Treatment 336
Index 352