Anab initioLCAO-MO-SCF study of the electronic structure of phosphirane and thiirane
β Scribed by Ilyas Absar; Lawrence J. Schaad; John R. Wazer
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 628 KB
- Volume
- 29
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The SCF potential surface of the ground state for NO~2~ was calculated by using program JAMOL 3. The McLeanβLoewβBerkowitz CGTO's were used as basis functions. One of the two Nο£ΏO distance __R__ is fixed to 2.25 a.u. and the other one __r__ and the ONO angle ΞΈ are varied from 2.25 to 5.0
## Abstract The electrostatic potential __V__(**r**) arising from the __ab initio__ LCAOβMOβSCF wave functions of chlorpromazine (CPZ) and promazine (PZ) has been calculated and discussed. In this approximation, the most probable sites of attack and reaction paths of electrophilic reagents are poin