A MPPT2 INVESTIGATION OF THE H2O-CO DIMER - A TEST OF GEOMETRIES, ENERGETICS, AND VIBRATIONAL-SPECTRA

Authors
Citation
J. Lundell, A MPPT2 INVESTIGATION OF THE H2O-CO DIMER - A TEST OF GEOMETRIES, ENERGETICS, AND VIBRATIONAL-SPECTRA, Journal of physical chemistry, 99(39), 1995, pp. 14290-14300
Citations number
93
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical
ISSN journal
0022-3654
Volume
99
Issue
39
Year of publication
1995
Pages
14290 - 14300
Database
ISI
SICI code
0022-3654(1995)99:39<14290:AMIOTH>2.0.ZU;2-3
Abstract
The structure, energetics, and vibrational properties of complexes bet ween water and carbon monoxide have been investigated by second-order perturbation theory. The two previously accounted stable minima H2O-CO and H2O-OC have been studied employing several different basis sets i n order to establish the basis-set dependent fluctuations of the compu ted molecular properties. The complexes are formed via an almost linea r hydrogen bond, where carbon monoxide attached from the carbon end re presents the most stable complex. The importance of electron correlati on is emphasized due to the correlation-induced sign reversal of the C O dipole moment. Substantial perturbations in the vibrational fundamen tal modes are predicted upon complexation rising from the hydrogen bon d formation. The perturbation theory of intermolecular forces within t he supermolecular approach is applied in analysis of the interaction e nergy components. The anisotropic behaviour of the energy components a nd the n --> pi electron density delocalization are addressed upon th e interaction.