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

Authors
Wang, BS Hou, H Gu, YS
Citation
Bs. Wang et al., Theoretical study of the hydrogen bonded structures between H2S and OH radical, J MOL ST-TH, 505, 2000, pp. 241-246
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
505
Year of publication
2000
Pages
241 - 246
Database
ISI
SICI code
0166-1280(20000626)505:<241:TSOTHB>2.0.ZU;2-I
Abstract
The hydrogen bonding between the H2S molecule and the OH radical was studie d for the first time using the UMP2 and UB3LYP methods with various basis s ets. A total of three low-lying minima were found: 1, H2S ... HO ((2)A' sta te); 2, H2S ... HO ((2)A" state); and 3, HSH ... HO ((2)A" state). The infr ared spectra for these structures were also reported. The structure 1 is pr edicted 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 Scie nce B.V. All rights reserved.