Electronic structure of polyatomic systems determined with first-order correlation orbitals. Coupled cluster calculations on lithium cyanide

Ludwik Adamowicz, C. I. Frum

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

First-order correlation orbitals and the coupled cluster method were employed together with an extended Gaussian basis set to evaluate the relative energies of three isomers of lithium cyanide. The most stable linear LiNC structure has an energy 0.75 kcal/mol lower than the T-shape structure and 2.34 kcal/mol lower than the linear LiCN structure. The first result remains in accord with the recently established lower limit of 0.34 kcal/mol.

Original languageEnglish (US)
Pages (from-to)496-500
Number of pages5
JournalChemical Physics Letters
Volume157
Issue number6
DOIs
StatePublished - May 26 1989

ASJC Scopus subject areas

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

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