Ab initio study of rotation about the Si—
✍ Scribed by Jane S. Murray; Peter Politzer
- Book ID
- 119117141
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 955 KB
- Volume
- 163
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.
An ab initio study of the low-lying states of protonated Sis was carried out at the HF/6-31G\*\* level. Five states were studied: 'A, ( I), 'A, (2), 'C+, 'A' and 'B,. 'A,(2) and 'Z+ were found to he transition states at the Hanree-Foek level. 'A' and 'B2 are the two possible candidates for the groun