On the Structure and Physical Origin of the Weak Interaction Between H and CO

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Title:On the Structure and Physical Origin of the Weak Interaction Between H and CO
Creators:
Lukeš, Vladimír
Laurinc, Viliam
Ilčin, Michal
Biskupič, Stanislav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 69, 1, pp. 1-12
Uncontrolled Keywords:Intermolecular perturbation theory, CCSD(T) method, Interaction energy, H-CO, Potential energy surface, <i>Ab initio</i> calculation, van der Waals complex, Coupled clusters

Abstract

The adiabatic potential energy surface of the H-CO complex in the van der Waals region, described by Jacobi coordinates (<i>r</i> = 1.128 Å, <i>R</i>, Θ), was investigated using the supermolecular coupled-clusters CCSD(T) method. Our calculations indicate a minimum for bent arrangements. It was found on the carbon side of CO molecule at <i>R</i> = 3.6 Å (Θ = 76°) with a well depth of <i>D</i><sub>e</sub> = -156.5 μ<i>E</i><sub>h</sub>. The saddle points are localised at linear conformations for <i>R</i>&nbsp;= 4.37 Å (Θ = 0°) and <i>R</i> = 3.91 Å (Θ = 180°). The physical origin of the studied interaction was analysed by the intermolecular perturbation theory based on the single-determinant unrestricted Hartree-Fock wave function. The separation of the interaction energies shows that the locations of the predicted stable bent structure is primarily determined by delicate balance between the repulsive Heitler-London and attractive dispersion and induction energy components. <p>

Title:On the Structure and Physical Origin of the Weak Interaction Between H and CO
Creators:
Lukeš, Vladimír
Laurinc, Viliam
Ilčin, Michal
Biskupič, Stanislav
Uncontrolled Keywords:Intermolecular perturbation theory, CCSD(T) method, Interaction energy, H-CO, Potential energy surface, <i>Ab initio</i> calculation, van der Waals complex, Coupled clusters
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:69
Number:1
Page Range:pp. 1-12
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20040001UNSPECIFIED
ID Code:2192
Item Type:Article
Deposited On:06 Feb 2009 17:16
Last Modified:06 Feb 2009 16:16

Citation

Lukeš, Vladimír; Laurinc, Viliam; Ilčin, Michal; Biskupič, Stanislav (2004) On the Structure and Physical Origin of the Weak Interaction Between H and CO. Collection of Czechoslovak Chemical Communications, 69 (1). pp. 1-12. ISSN 0010-0765

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