Hydrogen bond. Environmental effects on proton potential curves. An SCRF MO CNDO/2 calculation of a water dimer
✍ Scribed by O. Tapia; E. Poulain; F. Sussman
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 590 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
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 the dispersion forces, have been studied as 2 function of a solute-soivent coupling pammeter. This parameter may be relted, through the self-consistent reactjon field theory of solvent effect& to both the mac-roscopic dielectric properties of the solvent and to the local order (if any) around the wlute. Numerical results corresponding to a water dimer are discussed.