The frozen-core approximation for diatomic molecules: The lowest 1 Σ + states of H2

M. Jackson*, R. P. McEachran, M. Cohen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Adiabatic potential energies for the two lowest 1 Sigma + states of the hydrogen molecule have been calculated in the frozen core approximation over a range of internuclear separations from 0.2 to 4 au. The results are comparable with the SCF calculation of Coulson (1938) for the X1 Sigma g+ ground state, and with the multi-configuration calculation of Browne (1969) for the B1 Sigma u+ excited state. Transition moments for the X1 Sigma g+-B1 Sigma u+ electronic transition have also been computed.

Original languageEnglish
Article number013
Pages (from-to)927-933
Number of pages7
JournalJournal of Physics B: Atomic and Molecular Physics
Volume5
Issue number5
DOIs
StatePublished - 1972

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