Diatomic Interaction Potential Theory

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.

Contenu

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
9. Symmetry of Molecular States from Separated Atoms
10. Perturbation Theories
11. Expansions in the Overlap
12. Valence Bond Theory
13. Use of Valence Bond Theory
    C. United Atom Methods
14. United Atom-Molecule Correlations
15. United Atom Perturbation Theory
16. Applications of United Atom Ideas
    Supplementary Bibliography
    Chapter II Intermediate R
    A. Single Determinant Wave Functions
17. Unrestricted Hartree-Fock Functions
18. Roothaan Equations and Basis Functions
19. Basis Functions for Molecular Calculations
20. Spin and Symmetry Properties
21. Restricted Hartree-Fock Functions
22. Current Hartree-Fock Calculations
    B. Multideterminant Wave Functions
23. Formation of Spin and Symmetry Functions
24. Extended Hartree-Fock Procedures
25. Configuration Interaction
    C. U(R) Derived from Calculations
26. Derivation of U(R) from Calculated Energies
27. Errors in Restricted Hartree-Fock Calculations
28. Results of Hartree-Fock Calculations
29. Results of Configuration Interaction Calculations
    Supplementary Bibliography
    Chapter III Semiempirical Calculations and Simple Models
    A. Semiempirical Calculations
30. Semiempirical MO Theories
31. Pseudopotentials
32. Atoms in Molecules
    B. Simple Models and Relations between Potential Constants
33. Simple Models
34. Relations between Potential Constants
35. Reduced Potential Curves
    Supplementary Bibliography
    General Bibliography
    Author Index
    Subject Index