Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules

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Title:Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules
Creators:
Małolepsza, Edyta
Piela, Lucjan
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 12, pp. 2344-2354
Uncontrolled Keywords:<i>Ab initio</i> calculations, Hardness, Hydrides, HOMO-LUMO gap, Valence repulsion, Molecular surface

Abstract

A molecular surface defined as an isosurface of the valence repulsion energy may be hard or soft with respect to probe penetration. As a probe, the helium atom has been chosen. In addition, the Pauli exclusion principle makes the electronic structure change when the probe pushes the molecule (at a fixed positions of its nuclei). This results in a HOMO-LUMO gap dependence on the probe site on the isosurface. A smaller gap at a given probe position reflects a larger reactivity of the site with respect to the ionic dissociation. <p>

Title:Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules
Creators:
Małolepsza, Edyta
Piela, Lucjan
Uncontrolled Keywords:<i>Ab initio</i> calculations, Hardness, Hydrides, HOMO-LUMO gap, Valence repulsion, Molecular surface
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:12
Page Range:pp. 2344-2354
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20032344UNSPECIFIED
ID Code:2189
Item Type:Article
Deposited On:06 Feb 2009 17:16
Last Modified:06 Feb 2009 16:16

Citation

Małolepsza, Edyta; Piela, Lucjan (2003) Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules. Collection of Czechoslovak Chemical Communications, 68 (12). pp. 2344-2354. ISSN 0010-0765

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