✦ LIBER ✦
Improved method of calculating group polarization effects: constants σα
✍ Scribed by Petr Čársky; Petr Nauš; Otto Exner
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 88 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0894-3230
No coin nor oath required. For personal study only.
✦ Synopsis
An improved model is presented for ab initio calculations of the polarizability constants s a using Sadlej's basis set. A new set of constants was calculated for common groups and these were compared with previous 3-21G and 3-21G * calculations and with some experimental equilibrium constants in the gas phase. For the time being, the calculations seem to be the most general approach for obtaining these constants whereas the experimental possibilities are limited in scope.