Multidimensional Many-Body Theory.
Final technical rept. 15 Sep 79-15 Mar 82,
BATTELLE COLUMBUS LABS OH
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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.
- Quantum Theory and Relativity