Yadav, J. S. ; Mishra, P. G. ; Rai, D. K. (1972) All valence electron molecular orbital study of electronic strture and spectra of the three isometric xylenes Spectroscopy Letters, 5 (12). pp. 471-476. ISSN 0038-7010
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Official URL: http://www.tandfonline.com/doi/abs/10.1080/0038701...
Related URL: http://dx.doi.org/10.1080/00387017208065417
Abstract
The modified method of Del Bene and Jaffe'(CNDO-CI) has been applied to study the electronic structure and spectra of the three isomeric xylenes taking a three dimensional geometry for the CH3 group. The spectral transition energies and the corresponding oscillator strengths have been computed and the results are compared with ⊼-electron calculations and experimental results. Quite satisfactory results have been obtained. Ionization potentials have also been computed by the INDO and extended Huckel methods.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Taylor & Francis Group. |
| ID Code: | 62732 |
| Deposited On: | 24 Sep 2011 04:22 |
| Last Modified: | 24 Sep 2011 04:22 |
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