Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn
The effect of orbital relaxation on transition energies in radiative opacity calculations
β Scribed by S.J. Rose
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 207 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0022-4073
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