Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study
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]
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|Source:||Journal of Chemical Physics|
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