Study of the conformation of the dilithioacetylene molecule

Andrzej Jaworski, Willis B. Person, Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.

Original languageEnglish (US)
Pages (from-to)613-621
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume32
Issue number21 S
DOIs
StatePublished - 1987
Externally publishedYes

ASJC Scopus subject areas

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

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