Chemical Physics Letters, Vol.408, No.4-6, 429-432, 2005
Electron structure, geometry and thermochemistry of the cyclic carbon clusters C-n (n=8, 10, 12)
The results of the quantum chemical study of cyclic C-8, C-10 and C-12 carbon clusters in the B3LYP/aug-cc-pVDZ approximation are presented. For the C8 cluster, two local minima of the D-4d and C-4h symmetry and the crown-like transition state were found. Atomization energies and thermochernical data (T = 100-5000 K) are tabulated for the title compounds. (c) 2005 Elsevier B.V. All rights reserved.