Simple qualitative molecular orbital theory
β Scribed by Stone, Anthony
- Book ID
- 109717422
- Publisher
- Nature Publishing Group
- Year
- 1980
- Tongue
- English
- Weight
- 135 KB
- Volume
- 283
- Category
- Article
- ISSN
- 0028-0836
- DOI
- 10.1038/283413b0
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## Abstract Even after completing a multiconfiguration selfβconsistentβfield (MCSCF) calculation, one must often include additional configuration interaction (CI) to obtain quantitative or semiquantitative results. There is some question of whether the prior MCSCF calculation is worthwhile, if addi
A simple model of salvation within the molecular orbital method is proposed whereby the efiect of solvent molecuies is simulated by the inclusion of fractional point charges at the solvent atomic centers. The method is applied to three salvation problems: the hydr;ltion of Li+ and F-nnd the solvztio