Accession Number : ADA113160
Title : Multidimensional Many-Body Theory.
Descriptive Note : Final technical rept. 15 Sep 79-15 Mar 82,
Corporate Author : BATTELLE COLUMBUS LABS OH
Personal Author(s) : Redmon,Lynn T
PDF Url : ADA113160
Report Date : 31 Mar 1982
Pagination or Media Count : 39
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.
Descriptors : *N body problem, *Perturbation theory, *Quantum statistics, *Potential energy, Surfaces, Molecular energy levels, Ground state, Excitation, Adiabatic conditions, Coupling(Interaction), Matrices(Mathematics), Hamiltonian functions, Couplings, Computations, Expansion, Molecular structure
Subject Categories : Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE