Dependence of the total pi-electron energy on a large number of non-bonding molecular orbitals

This paper is concerned with the total pi-electron energy of conjugated molecules, as computed within the simple, tight-binding Huckel molecular orbital model. Using a recently developed method for computing the effect of non-bonding molecular orbitals (NBMOs) on the total pi-electron energy (E), it...

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Bibliographic Details
Published in:Journal of the Serbian Chemical Society 2004-01, Vol.69 (10), p.777-782
Main Authors: Gutman, Ivan, Stevanovic, Dragan, Radenkovic, Slavko, Milosavljevic, Svetlana, Cmiljanovic, Natasa
Format: Article
Language:English
Online Access:Get full text
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Summary:This paper is concerned with the total pi-electron energy of conjugated molecules, as computed within the simple, tight-binding Huckel molecular orbital model. Using a recently developed method for computing the effect of non-bonding molecular orbitals (NBMOs) on the total pi-electron energy (E), it was found that the dependence of E on the number no of NBMOs is almost perfectly linear. We now show that this regularity remains valid for very large values of no, in particular, to hold up to no = 20.
ISSN:0352-5139
DOI:10.2298/JSC0410777G