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

doi:10.1016/j.cplett.2005.05.008

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

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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.

Original language	English (US)
Pages (from-to)	249-254
Number of pages	6
Journal	Chemical Physics Letters
Volume	409
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.05.008
State	Published - Jun 30 2005

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.05.008

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

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.",

author = "Ju, {Li Ping} and Xie, {Ting Xian} and Xin Zhang and Han, {Ke Li}",

note = "Funding Information: The authors thank Professor Donald G. Truhlar for providing the P olyrate version 9.1 program. This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 20373071, 20333050).",

year = "2005",

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doi = "10.1016/j.cplett.2005.05.008",

language = "English (US)",

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journal = "Chemical Physics Letters",

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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

N1 - Funding Information: The authors thank Professor Donald G. Truhlar for providing the P olyrate version 9.1 program. This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 20373071, 20333050).

PY - 2005/6/30

Y1 - 2005/6/30

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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DO - 10.1016/j.cplett.2005.05.008

M3 - Article

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SN - 0009-2614

VL - 409

SP - 249

EP - 254

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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