STUDY OF METHANETRIOL DECOMPOSITION MECHANISMS

Authors
BOHM S ANTIPOVA D KUTHAN J
Citation
S. Bohm et al., STUDY OF METHANETRIOL DECOMPOSITION MECHANISMS, International journal of quantum chemistry, 60(2), 1996, pp. 649-655
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
60
Issue
2
Year of publication
1996
Pages
649 - 655
Database
ISI
SICI code
0020-7608(1996)60:2<649:SOMDM>2.0.ZU;2-H
Abstract
Using ab initio HF/6-31G* and MP2/6-31G** calculations alternative re actions HC(OH)(3) --> HCO2H + H2O and HC(OH)(3) + H2O --> HCO2H + 2H(2 )O are investigated and the results are compared with relevant PM3, HF /3-21G, and HF/6-31G data. Reactant and product complexes as well as t ransition states are located on corresponding potential energy surface s. (C) 1996 John Wiley & Sons, Inc.