Vinayagam, S. C. ; Sen, K. D. (1988) Absolute hardness parameter: finite difference versus density functional theoretic definition Chemical Physics Letters, 144 (2). pp. 178-179. 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(88)87112-4
Abstract
It is shown that the incorrect trends in the calculated values of absolute hardness parameter, η, for atoms based on the finite difference method, ½ (I-EA), disappear if the density functional theoretic definition, ½ (δ2E/δn2) is used.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 45001 |
| Deposited On: | 24 Jun 2011 13:42 |
| Last Modified: | 24 Jun 2011 13:42 |
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