Generalized perturbation theory of effective valence shell hamiltonians |
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| Authors: | Maurice G. Sheppard Karl F. Freed Michael F. Herman Danny L. Yeager |
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| Affiliation: | The James Franck Institute and The Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA;The Department of Chemistry, Texas & M University, College Station, Texas 77843, USA |
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| Abstract: | The second quantized effective valence shell hamiltonian of Iwata and Freed is generalized to incorporate valence orbital energies into the perturbative (matrix) energy denominators, eliminating convergence difficulties in calculations of atomic valence shell hamiltonians. When the matrix energy denominators are taken to be the simplest form our generalized effective hamiltonian reduces to Brandow quasi-degenerate theory. |
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