Ab Initio Calculations Methods and Applications in Chemistry
Until recently quantum chemical ab initio calculations were re stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera ture "approximatel...
Main Authors: | , |
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Format: | eBook |
Language: | English |
Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
1980, 1980
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Edition: | 1st ed. 1980 |
Series: | Lecture Notes in Chemistry
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Subjects: | |
Online Access: | |
Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
Table of Contents:
- 1. Introduction
- 2. Basis Set
- 2.A. Fundamental Concepts and General Description
- 2.B. Slater-Type Orbitals
- 2.C. Gaussian-Type Functions
- 2.D. Contracted Gaussian Basis Sets
- 2.E. Gaussian Expansion of Slater-Type Orbitals
- 2.F. Polarization Functions
- 2.G. Off-Centered Gaussian Functions
- 2.H. Comparison of Slater-Type and Contracted Gaussian Basis Sets
- 2.I. Remarks on the Selection of the Basis Set
- 3. SCF Calculations
- 3.A. Integrals over Slater-Type Orbitals
- 3.B. Integrals over Gaussian-Type Functions
- 3.C. Computer Time Saving in Evaluation of Integrals
- 3.D. Computer Time Saving in the SCF Procedure
- 4. Correlation Energy
- 4.A. Definition and Origin of the Correlation Energy
- 4.B. Conservation of the Correlation Energy
- 4.C. Empirical Calculations
- 4.D. Configuration Interaction
- 4.E. Independent Electron Pair Approximation
- 4.F. Cluster Expansion of the Wave Function
- 4.G. Many-Electron Theory of Sinanoglu
- 4.H. Coupled-Pair Many-Electron Theory
- 4.I. Coupled-Electron Pair Approximation
- 4.J. Perturbation Calculations
- 4.K. Numerical Treatment of Perturbation Expressions
- 4.L. Basis Set Dependence
- 4.M. Size Consistency
- 5. Applications
- 5.A. Molecular Geometries
- 5.B. Force Constants
- 5.C. Barriers to Internal Rotation and Inversion
- 5.D. Potential Curves
- 5.E. Thermochemistry
- 5.F. Chemical Reactivity
- 5.G. Ionization Potentials
- 5.H. Intermolecular Interactions
- 5.I. Solvation
- 5.J. Presence and Future
- Appendix A: Atomic Units
- Appendix B: Most Common Computer Programs
- References