METHANEDIOL DECOMPOSITION MECHANISMS - A STUDY CONSIDERING VARIOUS AB-INITIO APPROACHES

Authors
BOHM S ANTIPOVA D KUTHAN J
Citation
S. Bohm et al., METHANEDIOL DECOMPOSITION MECHANISMS - A STUDY CONSIDERING VARIOUS AB-INITIO APPROACHES, International journal of quantum chemistry, 58(1), 1996, pp. 47-55
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
58
Issue
1
Year of publication
1996
Pages
47 - 55
Database
ISI
SICI code
0020-7608(1996)58:1<47:MDM-AS>2.0.ZU;2-Y
Abstract
The alternative decomposition reactions CH2(OH)(2) --> CH2O + H2O and CH2(OH)(2) + H2O --> CH2O + 2H(2)O are investigated using the semiempi rical PM3 as well as the Rb initio HF/3-21G, HF/6-31G, HF/6-31G*, and Mp2/6-31G* calculations. Reactants, products, and appropriate transi tion states are located on corresponding potential energy surfaces and compared with those reported in earlier studies. (C) 1996 John Wiley & Sons, Inc.