The molecular and electronic structures of ions and radicals derived from alkylmercury(II) compounds: an SCF-MO study
โ Scribed by Christopher Glidewell
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 411 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0022-328X
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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.
CAS SCF (complete active space SCF) calculations have been carried out on the ion-oxo-porphine A radical cation, which is a model for peroxidase compound I and catalase compound II. It is found that the electronic structure of the Fe-0 bond is unchanged by removal of an electron from a porphine II: