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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...

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Bibliographic Details
Main Authors: Carsky, Petr, Urban, Miroslav (Author)
Format: eBook
Language:English
Published: Berlin, Heidelberg Springer Berlin Heidelberg 1980, 1980
Edition:1st ed. 1980
Series:Lecture Notes in Chemistry
Subjects:
Chemistry, Physical And Theoretical
Organic Chemistry
Theoretical And Computational Chemistry
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

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