On the definition of the atomic charge in a molecule |
| |
| Authors: | Rudolf Polák |
| |
| Affiliation: | (1) J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2, Czechoslovakia |
| |
| Abstract: | Atomic charges calculated by various methods for model two-center molecules have been compared with corresponding electron-count functions. Varying the overlap and polarity conditions in the model system, it could be found out under what conditions the individual definitions fail to predict physically reasonable values of atomic charges. |
| |
| Keywords: | Charge of the atom in a molecule Electron-count function |
| 本文献已被 SpringerLink 等数据库收录！ |
