Communication: A chemically accurate global potential energy surface for the HO+CO → H+CO2 reaction

被引：101

作者：

Li, Jun ^{[1
]}

Wang, Yimin ^{[2
,3
]}

Jiang, Bin ^{[4
]}

Ma, Jianyi ^{[1
]}

Dawes, Richard ^{[5
]}

Xie, Daiqian ^{[4
]}

Bowman, Joel M. ^{[2
,3
]}

Guo, Hua ^{[1
]}

机构：

[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

[2] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[3] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[4] Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China

[5] Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 04期

基金：

中国国家自然科学基金;

关键词：

OH PLUS; CO; HOCO; DYNAMICS; SPECTROSCOPY; EXCITATION; KINETICS; OH+CO; WELL;

D O I：

10.1063/1.3680256

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at similar to 35 000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3680256]

引用

页数：4

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