Diatomic Interaction Potential Theory

Diatomic Interaction Potential Theory


1st Edition - January 1, 1973

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  • Author: Jerry Goodisman
  • eBook ISBN: 9781483191645

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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.

Table of Contents

  • 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

Product details

  • No. of pages: 428
  • Language: English
  • Copyright: © Academic Press 1973
  • Published: January 1, 1973
  • Imprint: Academic Press
  • eBook ISBN: 9781483191645

About the Author

Jerry Goodisman

About the Editor

Ernest M. Loebl

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