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https://www.um.edu.mt/library/oar/handle/123456789/28174
Title: | Extremal non-bonding orbitals |
Authors: | Sciriha, Irene |
Keywords: | Mathematics -- Charts, diagrams, etc. Mathematics -- Problems, exercises, etc. |
Issue Date: | 2010 |
Publisher: | Faculty of Science. University of Kragujevac |
Citation: | Sciriha, I. (2010). Extremal non-bonding orbitals. MATCH Communications in Mathematical and in Computer Chemistry, 63(3), 751-768. |
Abstract: | A graph G is singular of nullity η if the nullspace of its adjacency matrix G has dimension η. In the Huckel model, a molecular graph of nullity η has η non-bonding orbitals (NBOs). By considering the properties of vertices playing different roles in a singular graph, we give a geometrical significance to the maximal induced subgraphs that have lower rank. We determine lower and upper sharp bounds for the order of the substructures where the spin of the NBO electrons is concentrated. In the case of degeneracy of the NBOs, lack of stability points towards a "first order" Jahn-Teller distortion, resulting in a combined effect of the NBOs. |
URI: | https://www.um.edu.mt/library/oar//handle/123456789/28174 |
ISSN: | 03406253 |
Appears in Collections: | Scholarly Works - FacSciMat |
Files in This Item:
File | Description | Size | Format | |
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Extremal_Non-Bonding_Orbitals_2010.pdf | 245.18 kB | Adobe PDF | View/Open |
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