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Energy levels of atoms and molecules; non-perturbative open-shell theory

A non-perturbative theory is proposed in this article in which an energy independent effective Hamiltonian is obtained for open-shell systems. We have given a diagrammatic version of theory to facilitate the analysis of the problem. The theory has been applied to a model 4-π electron problem, for calculating the lowestπ-π* singlet and triplet energy levels of transbutadiene. Comparison with full Cl calculation indicates the excellent workability of the theory.

D Mukherjee¹ R K Moitra² A Mukhopadhyay²

1. Department of Chemistry, Presidency College, Calcutta - 700012
2. Saha Institute of Nuclear Physics, Calcutta - 700009

Published

June 1975

Manuscript received

27 January 1975

Manuscript revised

14 April 1975