Multidimensional Many-Body Theory.

Abstract

This report, which includes three published papers as Appendices, summarizes the development of a theoretical foundation for the ab-initio calculation of potential energy surfaces for ground and excited states of molecular systems and the nonadiabatic coupling matrix elements between these states. The energies are obtained from an effective Hamiltonian, based on a canonical van Vleck formalism, for which a diagrammatric perturbative expansion is developed. A novel analogous diagrammatic expansion for the nonadiabatic couplings required for dynamical calculations is also presented.

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Document Details

Document Type
Technical Report
Publication Date
Mar 31, 1982
Accession Number
ADA113160

Entities

People

  • Lynn T. Redmon

Organizations

  • Battelle Memorial Institute

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Phenomena
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Coordinate Systems
  • Decoupling
  • Eigenvalues
  • Electronic States
  • First Principles Calculations
  • Ground State
  • Molecules
  • Perturbation Theory
  • Potential Energy
  • Quantum Chemistry
  • Quantum Mechanics
  • Standards

Fields of Study

  • Physics

Readers

  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Technical Research and Report Writing.