Theoretical studies of C5 with first-order correlation orbitals and the coupled cluster method

Ludwik Adamowicz, Joe Kurtz

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The many-body perturbation theory and the coupled cluster method with first-order correlation orbitals are used to study the structure of the linear C5 molecule. Calculations produce the equilibrium geometry with the outer and inner bond lengths equal to 1.294 and 1.287 Å, respectively. This corresponds to the equilibrium rotation constant, Be, of 0.08442 cm-1.

Original languageEnglish (US)
Pages (from-to)342-348
Number of pages7
JournalChemical Physics Letters
Volume162
Issue number4-5
DOIs
StatePublished - Oct 20 1989

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Bond length
orbitals
Molecules
Geometry
perturbation theory
geometry
molecules

ASJC Scopus subject areas

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

Cite this

Theoretical studies of C5 with first-order correlation orbitals and the coupled cluster method. / Adamowicz, Ludwik; Kurtz, Joe.

In: Chemical Physics Letters, Vol. 162, No. 4-5, 20.10.1989, p. 342-348.

Research output: Contribution to journalArticle

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