CCSD calculations on C₁₄, C₁₈, and C₂₂ carbon clusters
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Arulmozhiraja_CCSD_calculations_on_C₁₄,_C₁₈,_2008.pdf||199.91 kB||Adobe PDF|
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