Ab initio MO calculation of the Be(23P) + CH4 reaction

P. G. Mezey, F. Bernardi, I. G. Csizmadia, O. P. Strausz

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Ab initio SCF Hartree-Fock calculations were carried out on the reaction of triplet state beryllium atoms with methane using uniform quality 5G basis sets extended with polarization functions. The hydrogen abstraction reaction to give BeH(2X) + CH3(2X) is computed to be exothermic by 2.6 kcal/mole and it appears to be the most probable reaction path, in agreement with the analogous reactions of other group IIb atoms. Total energies of a number of relevant species and ΔE's for their reactions have also been computed.

Original languageEnglish
Pages (from-to)117-120
Number of pages4
JournalChemical Physics Letters
Volume59
Issue number1
DOIs
Publication statusPublished - Nov 1 1978

ASJC Scopus subject areas

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

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