Theoretical studies on the mechanism of the reaction of HCO.+HCN→HCHO+CN.

Xian Yong Pang; Yan Wang; Wen Lin Feng; Shao Wen Zhang; Hong Wei Xi

Theoretical studies on the mechanism of the reaction of HCO^.+HCN→HCHO+CN^.

Xian Yong Pang, Yan Wang, Wen Lin Feng, Shao Wen Zhang, Hong Wei Xi

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

Abstract

The geometries of the reactants, the transition state (TS) and the products for the reaction HCO^. +HCN→HCHO+CN^. have been optimized by using ab initio method at UHF/6-31G* * level, and the energies were corrected at the MP2//6-31G* * level. The calculated barrier (149. 602 kJ/mol) for the reaction is in good agreement with the experimental data (143. 001kJ/mol). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variation of the geometries and the potentials for the reaction system are elucidated along the IRC.

Original language	English
Pages (from-to)	x10-468
Journal	Jiegou Huaxue
Volume	15
Issue number	6
Publication status	Published - 1996
Externally published	Yes

Keywords

Ab initio
CHO
HCN
IRC

Cite this

Pang, X. Y., Wang, Y., Feng, W. L., Zhang, S. W., & Xi, H. W. (1996). Theoretical studies on the mechanism of the reaction of HCO^.+HCN→HCHO+CN^. Jiegou Huaxue, 15(6), x10-468.

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title = "Theoretical studies on the mechanism of the reaction of HCO.+HCN→HCHO+CN.",

abstract = "The geometries of the reactants, the transition state (TS) and the products for the reaction HCO. +HCN→HCHO+CN. have been optimized by using ab initio method at UHF/6-31G* * level, and the energies were corrected at the MP2//6-31G* * level. The calculated barrier (149. 602 kJ/mol) for the reaction is in good agreement with the experimental data (143. 001kJ/mol). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variation of the geometries and the potentials for the reaction system are elucidated along the IRC.",

keywords = "Ab initio, CHO, HCN, IRC",

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

year = "1996",

language = "English",

volume = "15",

pages = "x10--468",

journal = "Jiegou Huaxue",

issn = "0254-5861",

publisher = "Fujian Institute of Research of the Structure of Matter",

number = "6",

}

TY - JOUR

T1 - Theoretical studies on the mechanism of the reaction of HCO.+HCN→HCHO+CN.

AU - Pang, Xian Yong

AU - Wang, Yan

AU - Feng, Wen Lin

AU - Zhang, Shao Wen

AU - Xi, Hong Wei

PY - 1996

Y1 - 1996

N2 - The geometries of the reactants, the transition state (TS) and the products for the reaction HCO. +HCN→HCHO+CN. have been optimized by using ab initio method at UHF/6-31G* * level, and the energies were corrected at the MP2//6-31G* * level. The calculated barrier (149. 602 kJ/mol) for the reaction is in good agreement with the experimental data (143. 001kJ/mol). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variation of the geometries and the potentials for the reaction system are elucidated along the IRC.

AB - The geometries of the reactants, the transition state (TS) and the products for the reaction HCO. +HCN→HCHO+CN. have been optimized by using ab initio method at UHF/6-31G* * level, and the energies were corrected at the MP2//6-31G* * level. The calculated barrier (149. 602 kJ/mol) for the reaction is in good agreement with the experimental data (143. 001kJ/mol). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variation of the geometries and the potentials for the reaction system are elucidated along the IRC.

KW - Ab initio

KW - CHO

KW - HCN

KW - IRC

UR - http://www.scopus.com/inward/record.url?scp=3142531240&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:3142531240

SN - 0254-5861

VL - 15

SP - x10-468

JO - Jiegou Huaxue

JF - Jiegou Huaxue

IS - 6

ER -

Theoretical studies on the mechanism of the reaction of HCO^.+HCN→HCHO+CN^.

Abstract

Keywords

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