From Intermolecular Interactions to Incipient Chemical Bond

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Title:From Intermolecular Interactions to Incipient Chemical Bond
Creators:
Chałasiński, Grzegorz
Klos, Jacek
Cybulski, Slawomir M.
Szczęśniak, Malgorzata M.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 9, pp. 1473-1484
Uncontrolled Keywords:<i>Ab initio</i> calculations, Intermolecular interactions, Rare gases complexes, Molecular clusters, Van der Waals complexes

Abstract

The complexes of a rare gas atom (RG) and a number of open-shell molecules are discussed in the context of the bond character, structural and dynamical properties. The potential energy surfaces of a variety of complexes have been obtained using the combination of highly correlated supermolecular approach and the symmetry-adapted perturbation theory. Complexes of Σ-state species, O<sub>2</sub> and NH, display typical non-covalent interactions, similar to closed-shell systems. Complexes of Π-state species are represented by pairs of adiabatic potentials A' and A'' due to removal of degeneracy through the interaction with the RG moiety. The two states may have distinctly different character. The He-CH(X<sup>2</sup>Π) complex displays an incipient π-bond on its A'' surface, while a regular van der Waals interaction is observed on the A' surface. Interaction of a Π-state chlorine atom with RG gives rise to two potential curves: Σ and Π. The Σ state features an incipient σ bond whereas the Π-state surface reveals a van der Waals interaction. The excited state complex He + Cl<sub>2</sub>(B<sup>3</sup>Π<sub>u</sub>) illustrates a different situation, with both the A' and A'' states fairly close to each other, with only slight indication of the incipient bond.

Title:From Intermolecular Interactions to Incipient Chemical Bond
Creators:
Chałasiński, Grzegorz
Klos, Jacek
Cybulski, Slawomir M.
Szczęśniak, Malgorzata M.
Uncontrolled Keywords:<i>Ab initio</i> calculations, Intermolecular interactions, Rare gases complexes, Molecular clusters, Van der Waals complexes
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:63
Number:9
Page Range:pp. 1473-1484
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981473UNSPECIFIED
ID Code:1394
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Chałasiński, Grzegorz; Klos, Jacek; Cybulski, Slawomir M.; Szczęśniak, Malgorzata M. (1998) From Intermolecular Interactions to Incipient Chemical Bond. Collection of Czechoslovak Chemical Communications, 63 (9). pp. 1473-1484. ISSN 0010-0765

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