Ab initio potential energy surfaces of the ion-molecule reaction: C 2H 2+O +

Kaori Fukuzawa, Toshio Matsushita, Keiji Morokuma

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The mechanism of early stage of the chemical reaction was investigated by performing high level ab initio calculations on potential energy surfaces (PES) for several low lying excited states for O + + C 2H 2 collision system. The key pathways to form charge-transfer (CT) products and the covalently bound intermediates were also investigated. The transition state TS1 was found to be caused by the avoided crossing between the reactant and CT2 electronic states. The results show that charge transfer and chemical reaction products are detected above 35 and 39 kcal/mol collision energies, respectively.

Original languageEnglish
Pages (from-to)3117-3129
Number of pages13
JournalJournal of Chemical Physics
Volume121
Issue number7
DOIs
Publication statusPublished - 2004 Aug 15
Externally publishedYes

ASJC Scopus subject areas

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

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