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Applications of Electronic Structure Theory

These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragma...

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Bibliographic Details
Other Authors: Schaefer, Henry (Editor)
Format: eBook
Language:English
Published: New York, NY Springer US 1977, 1977
Edition:1st ed. 1977
Series:Modern Theoretical Chemistry
Subjects:
Physical Chemistry
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 1. A Priori Geometry Predictions
  • 1. Introduction
  • 2. Equilibrium Geometries by Hartree-Fock Theory
  • 3. Equilibrium Geometries with Correlation
  • 4. Predictive Structures for Radicals and Cations
  • 5. Conclusions
  • References
  • 2. Barriers to Rotation and Inversion
  • 1. Introduction
  • 2. Assessment of Computational Methods
  • 3. Methods for Analyzing Rotational Barrier Mechanisms
  • 4. Semiempirical Models
  • References
  • 3. Hydrogen Bonding and Donor-Acceptor Interactions
  • 1 Introduction
  • 2. Theoretical Methods
  • 3. Observable Properties of Hydrogen-Bonded and Other Donor—Acceptor Complexes
  • 4. Generalizations about the Hydrogen Bond
  • 5. Summary
  • References
  • 4. Direct Use of the Gradient for Investigating Molecular Energy Surfaces
  • 1. Gradient Method Versus Pointwise Calculations
  • 2. Calculation of the Energy Gradient from SCF Wave Functions
  • 3. Applications
  • 4. Analytical Calculation of Higher Energy Derivatives
  • References
  • 5. Transition Metal Compounds
  • 1. Introduction
  • 2. The Technique of Ab Initio LCAO-MO-SCF Calculations
  • 3. Bonding in Transition Metal Compounds
  • 3.1. Bondingin “Classical” Complexes: CuCl42-
  • 3.2. Bonding in Complexes of ?-Acceptor Ligands: Fe(CO)5
  • 3.3. Bonding in Some Organometallics
  • 4. The Concept of Orbital Energy and the Interpretation of Electronic and Photoelectron Spectra
  • 5. Electronic Structure and Stereochemistry of Dioxygen Adducts of Cobalt-Schiff-Base Complexes
  • References
  • 6. Strained Organic Molecules
  • 1. Introduction
  • 2. The Nature of Strained Organic Molecules
  • 3. Theoretical Methods for Strained Organic Systems
  • 4. Discussion of Ab Initio Results
  • 5. Summary
  • References
  • 7. Carbonium Ions: Structural and Energetic Investigations
  • 1. Introduction
  • 2. CH+
  • 3. CH3+
  • 4. CH5+
  • 5. C2H+
  • 6.C2H3+
  • 7. C2H5+
  • 8. C2H7+
  • 9. C3H+
  • 10. C3H3+
  • 11. C3H5+
  • 12. C3H7+
  • 13. C4H5+
  • 14. C4H7+
  • 15. C4H9+
  • 16. C5H5+
  • 17. C6H7+
  • 18. C7H7+
  • 19. C8H9+
  • 20. Conclusion
  • References
  • 8. Molecular Anions
  • 1. Introduction
  • 2. Background
  • 3. Structural Studies
  • 4. Heats of Reaction
  • 5. Mechanistic Studies
  • 6. Conclusions
  • References
  • 9. Electron Spectroscopy
  • 1. Introduction
  • 2. Studies of Valence Electrons
  • 3. Studies of Core Electrons
  • 4. Summary and Prospectus for the Future
  • References
  • 10. Molecular Fine Structure
  • 1. Introduction
  • 2. Theory
  • 3. Computational Aspects
  • 4. Numerical Studies of Fine Structure
  • 5. Phenomena Related to Fine Structure
  • 6. Conclusions
  • Appendix. Vibration—Rotation Corrections to the ZFS Parameters
  • References
  • Author Index

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