Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

Generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structures is applied to examine the azabenzene series:  benzene, pyridine, pyrazine, symmetric triazine and symmetric tetrazine. The spectra of azabenzenes are complex with large numbers of excited states at low energies co...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-03, Vol.112 (12), p.2677-2682
Hauptverfasser:	Devarajan, Ajitha, Gaenko, Alexander V, Khait, Yuri G, Hoffmann, Mark R
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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