Ab initio Study of the Li-CO van der Waals Complex

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Title:Ab initio Study of the Li-CO van der Waals Complex
Creators:
Lukeš, Vladimír
Laurinc, Viliam
Ilčin, Michal
Biskupič, Stanislav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 1, pp. 35-46
Uncontrolled Keywords:Intermolecular perturbation theory, Potential energy surface, <i>Ab initio</i> calculations, Interaction energy, van der Waals complex, Lithium, Carbon monoxides

Abstract

The adiabatic potential energy surface (PES) of the Li-CO complex in the van der Waals region, described by Jacobi coordinates (<i>r</i> = 1.15 Å, <i>R</i>, Θ), was investigated using the supermolecular coupled-clusters CCSD(T) method. Our calculations indicate minima for bent arrangements. The first minimum was found on the carbon side of CO molecule at <i>R</i> = 5.27&nbsp;Å (Θ = 50.7°) with a well depth of <i>D</i><sub>e</sub> = -167.2 μ<i>E</i><sub>h</sub>. The second minimum is indicated at <i>R</i> = 5.35 Å (Θ = 148.7°) with a well depth of <i>D</i><sub>e</sub> = -121.9 μ<i>E</i><sub>h</sub>. The saddle point is localised at θ = 111.5° and <i>R</i> = 5.35 Å. The physical origin of the weak interaction studied was analysed by the intermolecular perturbation theory based on the single determinant UHF wave function. The separation of the interaction energies shows that the locations of the predicted stable bent structures are primarily determined by the anisotropy of the repulsive Heitler-London exchange penetration and attractive dispersion and induction energy components. <p>

Title:Ab initio Study of the Li-CO van der Waals Complex
Creators:
Lukeš, Vladimír
Laurinc, Viliam
Ilčin, Michal
Biskupič, Stanislav
Uncontrolled Keywords:Intermolecular perturbation theory, Potential energy surface, <i>Ab initio</i> calculations, Interaction energy, van der Waals complex, Lithium, Carbon monoxides
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:1
Page Range:pp. 35-46
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030035UNSPECIFIED
ID Code:2044
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Lukeš, Vladimír; Laurinc, Viliam; Ilčin, Michal; Biskupič, Stanislav (2003) Ab initio Study of the Li-CO van der Waals Complex. Collection of Czechoslovak Chemical Communications, 68 (1). pp. 35-46. ISSN 0010-0765

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