The most stable CNDO/2 water dimer
β Scribed by Walter Thiel
- Publisher
- Springer
- Year
- 1978
- Tongue
- English
- Weight
- 99 KB
- Volume
- 48
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A solvent and/or environmental effect has been introduced into the MO CND0/2 calculation af a model hydrogen bonded system. Proton potential curves, potential energy, dipole moments, the polvizability component parallel to the reaction field, and the second order perturbation effects associated to t
The intermolecular hydrogen bond of open and cyclic dimers of the system phenol-methanol was investigated by means of the semi-empirical CNDOf2 method. These calculations suggest that the most stable dimer is open dimer I with phenol acting as a proton donor giving a hydrogen bond -1 energy of 37.6