Thermochemical stability of the HO2-HOCl complex

被引：26

作者：

Jalbout, AF

Li, XH

Solimannejad, M

机构：

[1] Univ Arizona, NASA Astrobiol Ctr Program, Tucson, AZ 85721 USA

[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

[3] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[4] Wenzhou Univ, Sch Chem & Mat Sci, Zhengzhou 325027, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 420卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.11.080

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：

The Van der Waals complex between hydroperoxy radical (HO2) and hypochlorous acid (HOCl) has been studied using the B3LYP density functional theory method, the second-order Moller-Plessett level of theory, as well as the coupled-cluster method (CCSD(T)) with basis sets as large as 6-311++G(3df, 3pd). Our calculations show stabilization energies for HO2-HOCl of 4.83, 5.03, 4.64, and 5.28 kcal/mol at the B3LYP/6-311++G(3df, 3pd), MP2/6-311++G(3df, 3pd), CCSD(T)/6-311++G(3df, 3pd) and G2 levels of theory, respectively. (c) 2005 Published by Elsevier B.V.

引用

页码：204 / 208

页数：5

共 24 条

[1] Structure and energetics of hydrogen bonded HOx-HNO3 complexes [J].