Octahedral hybridization of hydrogenic orbitals in molecular orbital and ligand field calculations
β Scribed by S. G. Schulman
- Publisher
- John Wiley and Sons
- Year
- 1971
- Tongue
- English
- Weight
- 215 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0022-3549
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π SIMILAR VOLUMES
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini
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