Chattaraj, P. K. ; Nath, S. ; Sannigrahi, A. B. (1993) Ab initio SCF study of maximum hardness and maximum molecular valency principles Chemical Physics Letters, 212 (3-4). pp. 223-230. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(93)89318-C
Abstract
Ab initio SCF calculations using the 6-31G** basis set have been performed on a number of molecules in order to test the validity of maximum hardness and maximum molecular valency principles. It has been observed that the former is valid under a variety of bonding situations, while the latter breaks down in the case of highly ionic molecules.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 71246 |
| Deposited On: | 24 Nov 2011 08:35 |
| Last Modified: | 24 Nov 2011 08:35 |
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