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

^*此作品的通讯作者

Beijing Normal University
University of Science and Technology Beijing
Taiyuan Industrial University

科研成果: 期刊稿件 › 文章 › 同行评审

13 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	43-46
页数	4
期刊	Chemical Physics Letters
卷	266
期	1-2
DOI	https://doi.org/10.1016/s0009-2614(96)01508-4
出版状态	已出版 - 21 2月 1997
已对外发布	是

访问文件

10.1016/s0009-2614(96)01508-4

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{980af490b93d4574aab3787bf11d01f2,

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,

day = "21",

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

language = "English",

volume = "266",

pages = "43--46",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-2",

}

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

摘要

访问文件

其它文件与链接

学术指纹

引用此