Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

Wen Lin Feng; Yan Wang; Shao Wen Zhang; Xian Yong Pang

doi:10.1016/s0009-2614(96)01508-4

Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

Wen Lin Feng^*, Yan Wang, Shao Wen Zhang, Xian Yong Pang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

The mechanism and kinetics for HCO + HCN ⇆ HCHO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G * *//UHF/6-31G * * and CCSD/6-31G * *//UHF/6-31G * * levels. The forward activation barriers are about 136.45 and 140.94 kJ mol^-1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol^-1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.

Original language	English
Pages (from-to)	43-46
Number of pages	4
Journal	Chemical Physics Letters
Volume	266
Issue number	1-2
DOIs	https://doi.org/10.1016/s0009-2614(96)01508-4
Publication status	Published - 21 Feb 1997
Externally published	Yes

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title = "Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN",

abstract = "The mechanism and kinetics for HCO + HCN ⇆ HCHO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G * *//UHF/6-31G * * and CCSD/6-31G * *//UHF/6-31G * * levels. The forward activation barriers are about 136.45 and 140.94 kJ mol-1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol-1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.",

author = "Feng, \{Wen Lin\} and Yan Wang and Zhang, \{Shao Wen\} and Pang, \{Xian Yong\}",

year = "1997",

month = feb,

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doi = "10.1016/s0009-2614(96)01508-4",

language = "English",

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pages = "43--46",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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TY - JOUR

T1 - Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

AU - Feng, Wen Lin

AU - Wang, Yan

AU - Zhang, Shao Wen

AU - Pang, Xian Yong

PY - 1997/2/21

Y1 - 1997/2/21

N2 - The mechanism and kinetics for HCO + HCN ⇆ HCHO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G * *//UHF/6-31G * * and CCSD/6-31G * *//UHF/6-31G * * levels. The forward activation barriers are about 136.45 and 140.94 kJ mol-1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol-1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.

AB - The mechanism and kinetics for HCO + HCN ⇆ HCHO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G * *//UHF/6-31G * * and CCSD/6-31G * *//UHF/6-31G * * levels. The forward activation barriers are about 136.45 and 140.94 kJ mol-1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol-1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.

UR - https://www.scopus.com/pages/publications/0031581712

U2 - 10.1016/s0009-2614(96)01508-4

DO - 10.1016/s0009-2614(96)01508-4

M3 - Article

AN - SCOPUS:0031581712

SN - 0009-2614

VL - 266

SP - 43

EP - 46

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

Abstract

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