Theoretical Chemistry Advances and Perspectives V3

Theoretical Chemistry: Advances and Perspectives, Volume 3 compiles studies that review all aspects of theoretical chemistry.

This book begins by discussing the developments which have made the ab initio investigation of molecular ions feasible, followed by a treatment on classical equilibrium thermodynamics. The significant structure theory of liquids, structure of fluid 4He by means of zero and nonzero temperatures, and radial distribution function are also considered. This volume concludes with a description on various types of proton transfer reactions in water, explaining how the great speed of such reactions are intimately associated with the unusual hydrogen-bond structure that characterizes liquid water.

This publication is valuable to theoretical chemists and students concerned with the mathematical description of chemistry.

List of Contributors

Preface

Contents of Previous Volumes

Theoretical Studies of Negative Molecular Ions

I. Introduction

II. The One-Electron Green's Function

III. Approximations to G(E)

IV. The Future

References

Geometrical Aspects of Equilibrium Thermodynamics

I. Introduction

II. Graphical and Geometrical Methods in Gibbs' Thermodynamics

III. Metric Geometry of Equilibrium Thermodynamics

IV. Related Topics

V. Concluding Remarks

References

A Model of the Liquid State. Three Phase Partition Functions

I. Earlier Models of the Liquid State

II. The Significant Liquid Structures Model

III. Liquid Mixtures

IV. Thermodynamic and Transport Properties

V. Surface Properties

VI. Properties and Structure of Water and Aqueous Solutions

References

Structure of Fluid 4He

I. Introduction

II. Formulation of the Problem

III. The Zero-Temperature Approach

IV. Finite-Temperature Approach: The Effective Potential Approximation

V. Summary and Discussion

References

Proton Transfer Reactions and Kinetics in Water

I. Introduction and Survey

II. Potential Energy Surfaces

III. General Theory of Association-Disassociation Reactions

IV. Electrical Response

V. Conclusions

References

Subject Index