Ab initiocalculations of activation energy of the reaction of hydrogen exchange on strongly acidic centers
โ Scribed by Yu. A. Borisov; Yu. A. Zolotarev
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 419 KB
- Volume
- 48
- Category
- Article
- ISSN
- 1573-9171
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The geometry corresponding to the minimum potential energy of an O-, H,O cluster is calculated at the second order Moller-Plesset approximation level as a function of the O-O-distanze (path 1) and H-O-distance (path 2). Along path 1 the oxygen atoms are inequivalent for O-O distances larger than 2 A
The acidities, deprotonation energies, of water and methanol were calculated by the use of the ab initio self-consistent-field (SCF) molecular orbital (MO) method with electron correlation computed by the thirdorder Meller-Plesset perturbation method and configuration interaction with double excitat