Diatomic Interaction Potential Theory

Applications

1st Edition - January 1, 1973

Author: Jerry Goodisman

Editor: Ernest M. Loebl

eBook ISBN:

9 7 8 - 1 - 4 8 3 1 - 9 1 6 4 - 5

Diatomic Interaction Potential Theory, Volume 2: Applications discusses the variety of applicable theoretical material and approaches in the calculations for diatomic systems in… Read more

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Diatomic Interaction Potential Theory, Volume 2: Applications discusses the variety of applicable theoretical material and approaches in the calculations for diatomic systems in their ground states. The volume covers the descriptions and illustrations of modern calculations. Chapter I discusses the calculation of the interaction potential for large and small values of the internuclear distance R (separated and united atom limits). Chapter II covers the methods used for intermediate values of R, which in principle means any values of R. The Hartree-Fock and configuration interaction schemes described here have been the most used of all the methods. Semiempirical theories and methods constitute the subject of the last chapter. The book will be of value to physicists and students of physics.

Preface

Notes on Notation and Coordinate Systems

Contents of Volume

Chapter I Large and Small Distances

A. Very Large R

1. Perturbation Theory

2. Neglect of Exchange

3. Electrostatic and Induction Forces

4. Semiempirical Evaluation of van der Waals Constants

5. The Casimir-Polder Relation

6. Bounds on van der Waals Constants

7. Variation-Perturbation Calculations

8. The Hellmann-Feynman Theorem, Large R Corrections, etc

B. Large R

1. Symmetry of Molecular States from Separated Atoms

2. Perturbation Theories

3. Expansions in the Overlap

4. Valence Bond Theory

5. Use of Valence Bond Theory

C. United Atom Methods

1. United Atom-Molecule Correlations

2. United Atom Perturbation Theory

3. Applications of United Atom Ideas

Supplementary Bibliography

Chapter II Intermediate R

A. Single Determinant Wave Functions

1. Unrestricted Hartree-Fock Functions

2. Roothaan Equations and Basis Functions

3. Basis Functions for Molecular Calculations

4. Spin and Symmetry Properties

5. Restricted Hartree-Fock Functions

6. Current Hartree-Fock Calculations

B. Multideterminant Wave Functions

1. Formation of Spin and Symmetry Functions

2. Extended Hartree-Fock Procedures

3. Configuration Interaction

C. U(R) Derived from Calculations

1. Derivation of U(R) from Calculated Energies

2. Errors in Restricted Hartree-Fock Calculations

3. Results of Hartree-Fock Calculations

4. Results of Configuration Interaction Calculations

Supplementary Bibliography

Chapter III Semiempirical Calculations and Simple Models

A. Semiempirical Calculations

1. Semiempirical MO Theories

2. Pseudopotentials

3. Atoms in Molecules

B. Simple Models and Relations between Potential Constants

1. Simple Models

2. Relations between Potential Constants

3. Reduced Potential Curves

Supplementary Bibliography

General Bibliography

Author Index

Subject Index