AB-INITIO STUDY ON THE METHANOL-WATER CATION-RADICAL POTENTIAL-ENERGYSURFACE

Authors
BURCL R HOBZA P
Citation
R. Burcl et P. Hobza, AB-INITIO STUDY ON THE METHANOL-WATER CATION-RADICAL POTENTIAL-ENERGYSURFACE, Theoretica Chimica Acta, 87(1-2), 1993, pp. 97-105
Citations number
13
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
87
Issue
1-2
Year of publication
1993
Pages
97 - 105
Database
ISI
SICI code
0040-5744(1993)87:1-2<97:ASOTMC>2.0.ZU;2-3
Abstract
Potential energy surface for reaction of CH3OH+. and H2O was investiga ted at MP2/3-21G(O) and MP2/6-31G* levels. Six minima and four saddle points were localized. The three deepest minima are of H-bond type wh ile the fourth one possesses the three-electron hemibond.