Degenerate many-body perturbation theory: Excited states of H2

Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The degenerate many-body perturbation theory in Brandow's diagrammatic expansion is applied to 16 excited states of H2 at two internuclear separations. A single set of molecular orbitals at each separation is used for all states. Energy corrections up to third order (inclusive) are calculated, and higher-order effects are estimated by geometric extrapolation. Results agree with best available values to 1-2 kcal/mole. Differences between Goldstone and Brandow diagrams are discussed.

Original languageEnglish
Pages (from-to)2199-2205
Number of pages7
JournalThe Journal of Chemical Physics
Volume63
Issue number5
DOIs
StatePublished - 1975

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