Charge densities and bond orders for zero differential overlap wavefunctions: Comparison with ab-initio calculations and diffraction results
✍ Scribed by J.W. McIver Jr.; P. Coppens; D. Nowak
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 436 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Z&differential overlap calculations are compared with minimal basis set ab-initio calculations in order to assess their validity in the i.r,~terpretation of experimental electron densip maps. Various indices of bond character and thermally averaged electron density maps are used as criteria of comparison. It is wnciuded that charge distributions obtained from the ZDO methods will be valuable in the interpretation of experimental results,
The,development of X-ray cry&liographic refmement techniques is rapidly approaching the stage where 'the distribution of electrons in the bonding regions of moiecules can be measured experimentally. In partic-,. ular, i technique developed by Stewart [ 13 and Coppens [2] is gaining recognition as a tool for the refinemknt of X-ray diffraction data. This method, ', which involves the fitting of structure facto= and