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C₄Cl: Bent or linear?

Arulmozhiraja, Sundaram; Ehara, Masahiro; Nakatsuji, Hiroshi


The ground state structure for the CCCCCl radical was computed by using symmetry-adapted cluster configuration-interaction (SAC-CI) theory along with density functional theory to overcome the differences raised in the recently published paper [Y. Sumiyoshi et al., Chem. Phys. Lett.414, 82 (2005)] between the theory and the experiment. SAC-CI results clearly support the earlier experimental conclusion that the radical has the bent ground state structure corresponding to Π2 symmetry. Contrarily,...[Show more]

CollectionsANU Research Publications
Date published: 2006-11-17
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2393224


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