Modelling of some structural and vibrational properties of CO : CO2 complexes in gas phase and embedded in solid argon

Authors
Langlet, J Caillet, J Allavena, M Raducu, V Gauthier-Roy, B Dahoo, R Abouaf-Marguin, L
Citation
J. Langlet et al., Modelling of some structural and vibrational properties of CO : CO2 complexes in gas phase and embedded in solid argon, J MOL STRUC, 484(1-3), 1999, pp. 145-159
Citations number
38
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
484
Issue
1-3
Year of publication
1999
Pages
145 - 159
Database
ISI
SICI code
0022-2860(19990608)484:1-3<145:MOSSAV>2.0.ZU;2-C
Abstract
A molecular mechanics method using interaction potentials fitted on ''Symme try Adapted Perturbation Theory'' calculations is applied to the determinat ion of some structural and vibrational properties of interacting CO and CO2 species, either in gas phase or in a crystalline medium. These results all ow to reconstruct the absorption spectrum obtained from infrared observatio n of a gaseous mixture of CO and CO2 trapped at low temperature in an Ar ma trix, (C) 1999 Elsevier Science B.V. All rights reserved.