Theoretical study of the hydrogen bonded structures between H2S and OH radical

被引：11

作者：

Wang, BS ^{[1
]}

Hou, H ^{[1
]}

Gu, YS ^{[1
]}

机构：

[1] Shandong Univ, Sch Chem, Jinan 250100, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 505卷

关键词：

ab initio; density functional theory; hydrogen bonding; hydrogen sulfide; hydroxyl radical;

D O I：

10.1016/S0166-1280(99)00390-5

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 hydrogen bonding between the H2S molecule and the OH radical was studied for the first time using the UMP2 and UB3LYP methods with various basis sets. A total of three low-lying minima were found: 1, H2S ... HO ((2)A' state); 2, H2S ... HO ((2)A" state); and 3, HSH ... HO ((2)A" state). The infrared spectra for these structures were also reported. The structure 1 is predicted to be the global minimum, with a binding energy of about 7.0 kJ mol(-1) calculated at CCSD(T)/6-311 + + G(2d,2p) level. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：241 / 246

页数：6

共 16 条

[1] Existence of a hydroperoxy and water (HO2•H2O) radical complex [J].