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ADVANCES IN QUANTUM CHEMISTRY VOL 19

ADVANCES IN QUANTUM CHEMISTRY VOL 19.

Main Author: Zerner, Michael C.
Other Authors: Author, Unknown., Unknown,, ScienceDirect (Online service)
Format: eBook
Language: English
Published: Burlington : Elsevier Science, 1988.
Physical Description: 1 online resource (381 pages).
Series: Advances in quantum chemistry.
Subjects:
Quantum chemistry.
Reaction mechanisms (Chemistry)
Electronic books.
Table of Contents:
  • Front Cover
  • Advances in Quantum Chemistry, Volume 19
  • Copyright Page
  • Contents
  • Contributors
  • Preface
  • Announcement of New Format
  • Chapter 1. Lie Algebraic Methods and Their Applications to Simple Quantum Systems
  • I. Introduction
  • II. General Discussion of Lie Algebras
  • III. Representation Theory of so(2,l)
  • IV. Representation Theory of so(4)
  • V. Realizations of so(2,1)
  • VI. Application of so(2,l) to Physical Systems
  • VII. Realizations of so(4)
  • VIII. Realizations of so(4,2)
  • IX. Algebraic Perturbation Formalism for Hydrogenic Systems.
  • X. Application of Perturbation Theory to Hydrogenic Systems
  • Addendum. The Application of so (2,l) to the Study of Charmonium and Harmonium in N-Dimension with the Use of Symbolic Computation
  • Appendix A. Operator and Commutator Identities
  • Appendix B. Scaling Transformations
  • Appendix C. Matrix Elements and Perturbation Coefficients
  • References
  • Chapter 2. On the Change of Spectra Associated with Unbounded Similarity Transformations of a Many-Particle Hamiltonian and the Occurrence of Resonance States in the Method of Complex Scaling. Part I. General Theory
  • I. Introduction.
  • II. Bounded Similarity Transformations
  • III. Unbounded Similarity Transformations and the Associated Change of Boundary Conditions
  • IV. Method of Complex Scaling
  • Appendix A. Construction of Dual Complex Conjugate Biorthonormal Sets
  • Appendix B. Examples of Transformed Operators Having a Continuous Spectrum: The Momentum p and the Kinetic Energy T = p2/2m
  • Appendix C. Example of Complex Eigenvalues Occurring as a Result of the Approximations Introduced
  • References
  • Chapter 3. Spin-Orbit Coupling and Other Relativistic Effects in Atoms and Molecules
  • I. Introduction.
  • II. Reliable Effective Core Potentials
  • III. Relativistic Effective Core Potentials-Formal Aspects
  • IV. Spin-Orbit Coupling and Relativistic Effective Potentials-Applications
  • V. Conclusions
  • References
  • Chapter 4. Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory
  • I. Introduction
  • II. Hamiltonian Expansion
  • III. Derivatives from Multiconfiguration Self-Consistent-Field Wave Functions
  • IV. Derivatives from Multireference Configuration Interaction Wave Functions
  • V. Derivatives from Coupled-Cluster Wave Functions.
  • VI. Derivatives from Moller-Plesset Perturbation Theory
  • VII. Derivatives of Molecular Properties
  • VIII. Translational and Rotational Symmetries
  • IX. Concluding Remarks
  • Appendix A. Notation for Derivatives
  • Appendix B. Notation for One-Index Transformations
  • Appendix C. Covariant and Contravariant Representations
  • Appendix D. Hamiltonian (Transition) Expectation Values
  • Appendix E. The Fock Matrix
  • Appendix F. Expectation Values of One-Index Transformed Hamiltonians
  • Appendix G. Wave Function Relaxation Contributions
  • References.

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