Dual-level direct dynamics studies for the hydrogen abstraction reaction of 1,1-difluoroethane with O(3P)

Jing Yao Liu, Ze Sheng Li, Zhen Wen Dai, Gang Zhang, Chia Chung Sun

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We present dual-level direct dynamics calculations for the CH 3CHF2+O(3P) hydrogen abstraction reaction in a wide temperature range, based on canonical variational transition-state theory including small curvature tunneling corrections. For this reaction, three distinct transition states, one for α-abstraction and two for β-abstraction, have been located. The potential energy surface information is obtained at the MP2(full)/6-311G(d,p) level of theory, and higher-level single-point calculations for the stationary points are preformed at several levels, namely QCISD(T)/6-311+G(3df,3pd), G2, and G3 using the MP2 geometries, as well as at the G3//MP4SDQ/6-311G(d,p) level. The energy profiles are further refined with the interpolated single-point energies method at the G3//MP2(full)/6-311G(d,p) level. The total rate constants match the experimental data reasonable well in the measured temperature range 1110-1340 K. It is shown that at low temperature α-abstraction may be the major reaction channel, while β-abstraction will have more contribution to the whole reaction rate as the temperature increases.

Original languageEnglish (US)
Pages (from-to)43-51
Number of pages9
JournalChemical Physics
Volume296
Issue number1
DOIs
StatePublished - Jan 5 2004

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Dual-level direct dynamics studies for the hydrogen abstraction reaction of 1,1-difluoroethane with O(<sup>3</sup>P)'. Together they form a unique fingerprint.

Cite this