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Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene

Arulmozhiraja, Sundaram; Ehara, Masahiro; Nakatsuji, Hiroshi

Description

Electronic structures of trans- and cis-dichloroethylenes and tetrachloroethylene were studied using symmetry-adapted cluster configuration interaction theory. Basis sets up to the aug-cc-pVTZ of Dunning, Jr., augmented with appropriate Rydberg functions were used for the calculations. The results derived in the present study show good agreement with the available experimental values. In all cases, the main bright excitation was the π→π* transition. The other vertical excitations, π→σ* , n→σ* ,...[Show more]

CollectionsANU Research Publications
Date published: 2008-11-05
Type: Journal article
URI: http://hdl.handle.net/1885/16894
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3002911

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