An ab initio study of proton transfer in triose reductone
✍ Scribed by Berta Fernández; Miguel A. Ríos
- Book ID
- 113257190
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 810 KB
- Volume
- 226
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Proton transfer in the methylnitroatnine-trimethylamine complex has been studied by ab initio methods at the SCF and electron correlation (MP2) levels. At the SCF level there is a double well corresponding to the molecular and to the ionic complex. The double well disappears at the electron correlat
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