AB-INITIO PREDICTION OF THE BARRIER HEIGHT FOR ABSTRACTION OF HYDROGEN FROM H2O2 BY CLO RADICAL

被引：3

作者：

FRANCISCO, JS ^{[1
]}

SANDER, SP ^{[1
]}

机构：

[1] CALTECH,JET PROP LAB,PASADENA,CA 91109

来源：

MOLECULAR PHYSICS | 1995年 / 85卷 / 06期

关键词：

D O I：

10.1080/00268979500101671

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 reaction of ClO radicals with H2O2 has been investigated by ab initio molecular orbital theory with a variety of basis sets and levels of correlation. At the QCISD(T)/6-311 + + G(2df,2p) level of theory the heat of reaction for ClO + H2O2 is -8.4 +/- 2 kcal mol(-1) and the classical barrier height is 7.6 +/- 2 kcal mol(-1).

引用

页码：1069 / 1071

页数：3

共 50 条

[41] AB-INITIO MO CALCULATIONS ON ELECTRONIC-STRUCTURES OF H2S+ AND H2O+
SAKAI, H
YAMABE, S
YAMABE, T
FUKUI, K
KATO, H
CHEMICAL PHYSICS LETTERS, 1974, 25 (04) : 541 - 545
[42] Matrix isolation and ab initio study of the hydrogen-bonded complex between H2O2 and (CH3)2O
Goebel, J
Ault, BS
Del Bene, JE
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (10): : 2033 - 2037
[43] A spectroscopic and ab initio study of the hydrogen peroxide-formic acid complex: hindering the internal motion of H2O2
Li, Leo Yuxiu
Seifert, Nathan A.
Xie, Fan
Heger, Matthias
Xu, Yunjie
Jager, Wolfgang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (33) : 21345 - 21351
[44] AB-INITIO MOLECULAR-ORBITAL STUDY OF LI2O2 AND LIO2H
PESLAK, J
JOURNAL OF MOLECULAR STRUCTURE, 1972, 12 (02) : 235 - &
[45] AB-INITIO COMPUTATION OF COMBUSTION KINETICS .1. VINYL RADICAL PLUS O-2
CARPENTER, BK
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (24): : 9801 - 9810
[46] AB-INITIO MOLECULAR-ORBITAL STUDY OF THE HYDROGEN PEROXIDE-WATER COMPLEX (HOOH ... H2O)
DOBADO, JA
MOLINA, JM
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (07): : 1819 - 1825
[47] AB-INITIO PREDICTION OF THE VIBRATIONAL FREQUENCIES OF N2S
WONG, AT
BACSKAY, GB
CHEMICAL PHYSICS LETTERS, 1994, 217 (1-2) : 17 - 23
[48] AB-INITIO MOLECULAR-DYNAMICS OF H2O ADSORBED ON SOLID MGO
LANGEL, W
PARRINELLO, M
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (08): : 3240 - 3252
[49] Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface
Karkach, SP
Osherov, VI
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (24): : 11918 - 11927
[50] HYDROGEN TRIOXIDE (H2O3) - AB-INITIO CALCULATION OF ITS MOLECULAR STRUCTURE, AND COMPARISON WITH SMALLER HOMOLOGUES
NEWTON, MD
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1971, (MAR-A): : 85 - &

← 1 2 3 4 5 →