A Simple Potential Model Criterion for the Quality of Atomic Charges
โ Scribed by de Oliveira, Anselmo E.; Guadagnini, Paulo H.; Haiduke, Roberto L. A.; Bruns, Roy E.
- Book ID
- 120177472
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 88 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
Net atomic charges are derived from a least-squares fitting to electrostatic potentials at atomic sites. The method treats atoms in the molecule as having spherically averaged Hartree-Fock densities, the atomic densities overlapping with one another. The method has the advantage of best reproducing
A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon