The charge distribution in chromium(III) and iron(III) hexafluoride |
| |
| Authors: | L.E. Harris E.A. Boudreaux |
| |
| Affiliation: | Pitman-Dunn Laboratory, Frankford Arsenal, Philedelphia, Pennsylvania 19137, USA;Department of Chemistry, Louisiana State University in New Orleans, New Orleans, Louisiana 70122, USA |
| |
| Abstract: | Semi-empirical molecular orbital calculations were performed for CrF3?6 and FeF3?6. The method of calculation is derived from the HF SCF equations using approximations appropriate to the highly ionic transition metal halides. The results of these calculations are shown to be in better agreement than previous semis-empirical calculations with X-ray emission line shifts and atom charges and populations estimated from these shifts. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
