Nath, S. ; Nandi, P. K. ; Sannigrahi, A. B. ; Chattaraj, P. K. (1993) Effect of basis sets and population analysis schemes on the calculation of group electronegativity Journal of Molecular Structure (Theochem), 279 . pp. 207-211. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0166-1280(93)90067-L
Abstract
The group electronegativities of several molecules were calculated using different basis sets and population analysis schemes. It was observed that satisfactory results are obtained using the 6-31G* basis set and the Mulliken population analysis scheme. The transferability of the group electronegativities was examined by calculating their values for a number of HG and LiG molecules, where G stands for the group.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 71245 |
| Deposited On: | 24 Nov 2011 08:34 |
| Last Modified: | 24 Nov 2011 08:34 |
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