On the uniqueness of the constrained space orbital variation (CSOV) technique
β Scribed by Charles W. Bauschlicher Jr.
- Book ID
- 103665197
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 765 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Using a density functional based constrained space orbital variation technique, we have analyzed the importance of relativistic effects on the various mechanisms which affect the metal-CO bond in Ni, Pd, and Pt monocarbonyls. The bonding is dominated by the ~r back-donation mechanism which, for Pd a
## Abstract The idea of interpreting the semiempirical MO theories from a constrained variational point of view is explored. A densityβbased approach is developed for calibrating the parameters of useful semiempirical Hamiltonians of molecular electronic structure theory. Results of some numerical