Loss of hydrogen fluoride from C2H2F3O+. A theoretical study of a reaction mechanism

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Abstract

The hydrogen fluoride loss reaction channels from C2H2F3O + have been studied by ab initio quantum chemical means at the MP2/6-31G*//HP/6-31G* + ZPE level of theory. The composite metastable peak observed in the mass spectrum has been explained by two reaction channels, having nearly equal activation energy barriers, but different product stabilities in accordance with the different kinetic energy release concluded from earlier mass spectrometric studies.

Original languageEnglish
Pages (from-to)340-346
Number of pages7
JournalChemical Physics Letters
Volume233
Issue number4
DOIs
Publication statusPublished - Feb 17 1995

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Hydrofluoric Acid
Energy barriers
hydrofluoric acid
Kinetic energy
Activation energy
Composite materials
mass spectra
kinetic energy
activation energy
composite materials
products

ASJC Scopus subject areas

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

Cite this

Loss of hydrogen fluoride from C2H2F3O+. A theoretical study of a reaction mechanism. / Várnai, Péter; Nyulászi, L.; Veszprémi, T.; Vékey, K.

In: Chemical Physics Letters, Vol. 233, No. 4, 17.02.1995, p. 340-346.

Research output: Contribution to journalArticle

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