THEORETICAL-STUDY OF THE H2O-2CO HYDROGEN-BONDED TERNARY COMPLEXES

Citation
J. Lundell et al., THEORETICAL-STUDY OF THE H2O-2CO HYDROGEN-BONDED TERNARY COMPLEXES, Chemical physics letters, 222(1-2), 1994, pp. 33-39
Citations number
45
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
0009-2614
Volume
222
Issue
1-2
Year of publication
1994
Pages
33 - 39
Database
ISI
SICI code
0009-2614(1994)222:1-2<33:TOTHHT>2.0.ZU;2-H
Abstract
Ab initio SCF and MP2 calculations have been performed on the structur al and energetic properties of H2O-2CO. Three possible energy minima w ere found, all forming almost linear hydrogen bonds. The most stable s pecies was observed when both carbon monoxide monomers were attached t o water via the carbons. An energy decomposition analysis was performe d on various complexes in order to study the nature of the intermolecu lar interactions. The co-operative effects in the different species ar e found to be negligible.