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
收藏
页码：241 / 246
页数：6
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