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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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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orbitals
optimization
Geometry
geometry
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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

In: Chemical Physics Letters, Vol. 176, No. 2, 11.01.1991, p. 249-254.

Research output: Contribution to journalArticle

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