NNOHCl complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

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Abstract

The coupled cluster method and the first-order correlation orbital technique is applied to determine which N2OHCl configuration out of three planar equilibrium structures found in the MBPT (2) geometry optimizations is the most stable. The result agrees with the recent experimental determination of Kukolich and co-workers.

Original languageEnglish (US)
Pages (from-to)249-254
Number of pages6
JournalChemical Physics Letters
Volume176
Issue number2
DOIs
StatePublished - Jan 11 1991

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ASJC Scopus subject areas

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

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