Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems
✍ Scribed by François Ogliaro; David L. Cooper; Peter B. Karadakov
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 254 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Fully-variational spin-coupled calculations on various systems ScCH , 2 q . TiCH , C H , N , and C H are used to illustrate factors which favor either the bent 2 2 2 2 2 4
Ž . bond model or the symmetry separated q model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the q model than on its bent bond alternative.