All Valence Electron Molecular Orbital Study of Electronic Strture and Spectra of the Three Isometric Xylenes |
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| Authors: | J. S. Yadav P. G. Mishra D. K. Rai |
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| Affiliation: | Spectroscopy Laboratory, Department of Physics , Banaras Hindu University , Varanasi, 5 |
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| Abstract: | 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 Hückel methods. |
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