Structures and stabilities of CaC3 isomers

A. Largo, P. Redondo, C. Barrientos, Lucy M Ziurys

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A theoretical study of CaC3 species has been carried out. As a general trend, triplet states are found to be more stable than singlet ones for all isomers. The predicted global minimum is a rhomboidal species, 4t(3B1), whereas another rhomboidal four-membered ring, 3t(3A1), is predicted to lie quite close in energy (about 8.2 kcal/mol higher in energy at the G2(P) level). The corresponding singlet states, 3s(1A1) and 4s(1A1), lie about 11.5 and 13 kcal/mol, respectively, above the predicted global minimum. Therefore our calculations suggest that several species could be accessible to experimental detection.

Original languageEnglish (US)
Pages (from-to)509-516
Number of pages8
JournalChemical Physics Letters
Volume355
Issue number5-6
DOIs
StatePublished - Apr 8 2002

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Isomers
isomers
atomic energy levels
trends
energy
rings

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Structures and stabilities of CaC3 isomers. / Largo, A.; Redondo, P.; Barrientos, C.; Ziurys, Lucy M.

In: Chemical Physics Letters, Vol. 355, No. 5-6, 08.04.2002, p. 509-516.

Research output: Contribution to journalArticle

Largo, A. ; Redondo, P. ; Barrientos, C. ; Ziurys, Lucy M. / Structures and stabilities of CaC3 isomers. In: Chemical Physics Letters. 2002 ; Vol. 355, No. 5-6. pp. 509-516.
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