Mukherjee, Debashis (1974) A comparative calculation on excited state energies of some conjugated hydrocarbons International Journal of Quantum Chemistry, 8 (2). pp. 247-253. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560080211
Abstract
The energies of the single-configuration lowest π - π* singlet and triplet states of some conjugated hydrocarbons have been calculated by the MC-SCF method using the conjugate-gradient technique of minimisation. The results are compared with those calculated by other methods currently in use, like (a) single-configuration calculation with VN-1 potential for virtual orbitals; (b) CI calculation involving singly excited states; and (c) TDHF method. It has been concluded that the results for the MC-SCF method are very good, considering that only a single open-shell configuration is involved.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 21911 |
| Deposited On: | 23 Nov 2010 09:03 |
| Last Modified: | 06 Mar 2011 10:16 |
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