Nonempirical LCAO MO SCF calculation on acetylene, vinylidene carbene, and the vinyl cation

A. C. Hopkinson, K. Yates, I. G. Csizmadia

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Nonempirical LCAO MO SCF calculations using Gaussian-type functions have been used to predict the geometries of acetylene, vinylidene carbene, π-protonated acetylene, and the vinyl cation. The computed geometry and molecular ionization potential of acetylene give good agreement with experimental data. The vinyl cation is predicted to be more stable than π-protonated acetylene by about 18 kcal/mole.

Original languageEnglish
Pages (from-to)3829-3835
Number of pages7
JournalThe Journal of Chemical Physics
Volume55
Issue number8
Publication statusPublished - Dec 1 1971

ASJC Scopus subject areas

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

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