Ab initio Study of the Li-CO van der Waals Complex
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Published:2003
Issue:1
Volume:68
Page:35-46
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ISSN:0010-0765
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Container-title:Collection of Czechoslovak Chemical Communications
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language:en
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Short-container-title:Collect. Czech. Chem. Commun.
Author:
Lukeš Vladimír,Laurinc Viliam,Ilčin Michal,Biskupič Stanislav
Abstract
The adiabatic potential energy surface (PES) of the Li-CO complex in the van der Waals region, described by Jacobi coordinates (r = 1.15 Å, R, 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 R = 5.27 Å (Θ = 50.7°) with a well depth of De = -167.2 μEh. The second minimum is indicated at R = 5.35 Å (Θ = 148.7°) with a well depth of De = -121.9 μEh. The saddle point is localised at θ = 111.5° and R = 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.
Publisher
Institute of Organic Chemistry & Biochemistry
Subject
General Chemistry
Cited by
1 articles.
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