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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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00092...
Related URL: http://dx.doi.org/10.1016/S0009-2614(99)00387-5
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 7123 |
| Deposited On: | 25 Oct 2010 12:32 |
| Last Modified: | 05 Feb 2011 04:18 |
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