Coupled cluster calculations with numerical orbitals for excited states of polar anions

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

A recently proposed technique, which combines numerical orbitals for diatomic systems with coupled cluster methods, has been applied to study excited states of negative ions of polar molecules. Computational strategy is presented and calculations of ground and excited state electron affinities are reported for the LiH and BeO molecules. LiH and BeO are found to have excited state electron affinities of 0.0028 and 0.0234 eV. Both excited state affinities should be amendable to experimental determination.

Original languageEnglish (US)
Pages (from-to)6268-6274
Number of pages7
JournalThe Journal of Chemical Physics
Volume83
Issue number12
DOIs
StatePublished - Jan 1 1985
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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