Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge-bond order matrix

An interrelation is expected between the charge–bond order matrix and the relevant representation matrix of noncanonical (localized) molecular orbitals (NCMOs) of perturbed alternant hydrocarbons (PAHs), as was the case with parent AHs. Accordingly, a single procedure is developed to obtain these ma...

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Veröffentlicht in:	International journal of quantum chemistry 2005, Vol.105 (3), p.232-245
1. Verfasser:	Gineityte, V.
Format:	Artikel
Sprache:	eng
Schlagworte:	alternant conjugated hydrocarbons biphenyl charge-bond order matrix localized molecular orbitals pyridine
Online-Zugang:	Volltext
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