Theoretical Chemistry Advances and Perspectives

Theoretical Chemistry: Advances and Perspectives, Volume 1 analyzes all aspects of theoretical chemistry.

This volume describes the statistical techniques for studying the nonequilibrium behavior of physical systems, followed by a discussion on the theory of optical activity. The interactions of inert gas molecules at large separations and conformal theory of solutions are also reviewed. This book likewise covers the application of the Hartree-Fock approximation to solids. Other topics include the line of sight interaction model, calculation of long-range interaction coefficients, perturbation expansion, common M-fluid theories, and classical Madelung sums.

This publication is intended for researchers and practitioners of disciplines related to theoretical chemistry.

List of Contributors

Preface

Nonequilibrium Molecular Dynamics

I. Introduction

II. Molecular Dynamics

III. Nonsteady Problems

IV. Steady State Problems

V. Prospects

Note Added in Proof

References

Models in Optical Activity

I. The Self-Consistent Field Concept and Its Relationship to One- and Many-Electron Models

II. General Models for Optical Activity

III. The Line of Sight Interaction Model

IV. Through Bond Effects

V. Coulombic and Exchange Models

References

Obituary—Peter J. Leonard

Dipole Oscillator Strengths and Related Quantities for Inert Gases

I. Introduction

II. Calculation of Long-Range Interaction Coefficients

III. Comparison with Other Results

References

Conformal Solution Theory: First-Order Generalized Theory for Mixtures

I. Introduction

II. The Perturbation Expansion

III. The Common M-Fluid Theories

IV. Conclusion

References

Hartree-Fock Studies of Electronic Structures of Crystalline Solids

I. Introduction

II. Classical Madelung Sums

III. Quantum-Mechanical Calculations

References

Subject Index