An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in ammonia and in ethylenimine
β Scribed by A. Veillard; J. M. Lehn; B. Munsch
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 168 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## A comparison of the electronic structures of the molecules OPFs and SPFs is performed within the framework of an ab initio SCF LCAO MO study. In complete agreement with the empirical assumptions provided by previous magneto-optical experiments, the (P-S) bond in SPFs is weaker, endowed with a h
Polarization and correlation effects on the nitrogen inversion barrier of some three-membered rings have been investigated. The characteristics of the barrier have been analyzed in terms of perturbation theory arguments. This analysis shows that the HOMO is the orbital that changes more dramatically
Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.