A modified potential energy surface for the C2H + H2 → C2H2 + H reaction and a theoretical study on its rate constants

Li Ping Ju, Ting Xian Xie, Xin Zhang, Ke Li Han

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

In this Letter, we report on the finding of a lower barrier height of the Wang and Bowman (WB) [D.S. Wang, J.M. Bowman, J. Chem. Phys. 101 (1994) 8646] potential energy surface (PES) for the C2H + H2 → C2H2 + H reaction basing on ab initio calculation at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The barrier height of the modified WB (designated as MWB) PES is 2.29 kcal/mol. The rate constants have also been calculated based on the MWB PES and the ab initio calculation in the present work by the Polyrate version 9.1 program. The rate constants calculated from the MWB PES agree well with the experimental data as well as the ab initio results in the present work.

Original languageEnglish (US)
Pages (from-to)249-254
Number of pages6
JournalChemical Physics Letters
Volume409
Issue number4-6
DOIs
StatePublished - Jun 30 2005

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Potential energy surfaces
Rate constants
potential energy

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "In this Letter, we report on the finding of a lower barrier height of the Wang and Bowman (WB) [D.S. Wang, J.M. Bowman, J. Chem. Phys. 101 (1994) 8646] potential energy surface (PES) for the C2H + H2 → C2H2 + H reaction basing on ab initio calculation at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The barrier height of the modified WB (designated as MWB) PES is 2.29 kcal/mol. The rate constants have also been calculated based on the MWB PES and the ab initio calculation in the present work by the Polyrate version 9.1 program. The rate constants calculated from the MWB PES agree well with the experimental data as well as the ab initio results in the present work.",
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A modified potential energy surface for the C2H + H2 → C2H2 + H reaction and a theoretical study on its rate constants. / Ju, Li Ping; Xie, Ting Xian; Zhang, Xin; Han, Ke Li.

In: Chemical Physics Letters, Vol. 409, No. 4-6, 30.06.2005, p. 249-254.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A modified potential energy surface for the C2H + H2 → C2H2 + H reaction and a theoretical study on its rate constants

AU - Ju, Li Ping

AU - Xie, Ting Xian

AU - Zhang, Xin

AU - Han, Ke Li

PY - 2005/6/30

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N2 - In this Letter, we report on the finding of a lower barrier height of the Wang and Bowman (WB) [D.S. Wang, J.M. Bowman, J. Chem. Phys. 101 (1994) 8646] potential energy surface (PES) for the C2H + H2 → C2H2 + H reaction basing on ab initio calculation at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The barrier height of the modified WB (designated as MWB) PES is 2.29 kcal/mol. The rate constants have also been calculated based on the MWB PES and the ab initio calculation in the present work by the Polyrate version 9.1 program. The rate constants calculated from the MWB PES agree well with the experimental data as well as the ab initio results in the present work.

AB - In this Letter, we report on the finding of a lower barrier height of the Wang and Bowman (WB) [D.S. Wang, J.M. Bowman, J. Chem. Phys. 101 (1994) 8646] potential energy surface (PES) for the C2H + H2 → C2H2 + H reaction basing on ab initio calculation at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The barrier height of the modified WB (designated as MWB) PES is 2.29 kcal/mol. The rate constants have also been calculated based on the MWB PES and the ab initio calculation in the present work by the Polyrate version 9.1 program. The rate constants calculated from the MWB PES agree well with the experimental data as well as the ab initio results in the present work.

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