Computational studies on C36 and its dimer

Jagadeesh, Mavinahalli N. ; Chandrasekhar, Jayaraman (1999) Computational studies on C36 and its dimer Chemical Physics Letters, 305 (3-4). pp. 298-302. ISSN 0009-2614

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The energetics of three competing low-energy isomers of C36 (D6h, D2d and C2v forms) in their singlet and triplet states were computed at the AM1, HF/3-21G, HF/6-31G and B3LYP/6-31G levels. The most stable structure is predicted to be the D6h isomer with a triplet ground state of 3A2u symmetry. This electronic structure can account for the 'covalent' interactions noted in solid C36. The dimeric structure with D2h symmetry was optimized using the AM1 and HF/3-21G methods. Dimerization is calculated to be energetically favorable. Important changes expected due to dimerization in the vibrational and electronic spectra are pointed out.

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Source:Copyright of this article belongs to Elsevier Science.
ID Code:7123
Deposited On:25 Oct 2010 12:32
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