Magnetic susceptibilities using point-charge models
โ Scribed by J.A. Yoffe
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 247 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large and charge patterns involving these
A point charge model for the electron density of il molecule is proposed. The model preserves the correct totai charge nnd dip& moment. It also gives the entire asymptotic part of the electrostatic potential. This become a very c!ose approximation to the complete electrostatic potential outside the