Modification of the MNDO method for calculations for systems with hydrogen bonds
โ Scribed by K. Ya. Burshtein; A. N. Isaev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1984
- Tongue
- English
- Weight
- 419 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio calculations are reported for dimerization-induced changes, Ak, in the harmonic force constant k of the H-bonded OH in water dimer. Two dimer geometries are considered. Ak is obtained by considering the perturbation of a given monomer OH potential by the interaction energy in the dimer in
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The a