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CCSD calculations on C₁₄, C₁₈, and C₂₂ carbon clusters

Arulmozhiraja, Sundaram; Ohno, Takahisa


The structure and energetics of the ring isomers of C(4n+2) (n=3-5) carbon clusters were studied by using coupled-cluster singles and doubles excitation theory to overcome the vast differences existing in the literature. The results obtained in the present study clearly indicate that C₁₄, C₁₈, and C₂₂ carbon rings have bond-length and bond-angle alternated acetylenic minimum energy structures. Contrarily, density functional theory calculations were unable to predict these acetylenic-type...[Show more]

CollectionsANU Research Publications
Date published: 2008-03-17
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2838200


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