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Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

Arulmozhiraja, Sundaram; Coote, Michelle; Hasegawa, Jun-ya

Description

Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n-πâ- state agrees well with the experimental value. A...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
URI: http://hdl.handle.net/1885/98729
Source: Journal of Chemical Physics
DOI: 10.1063/1.4935578

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