Chattaraj, P. K. ; Poddar, A. (1999) Chemical reactivity and excited-state density functional theory Journal of Physical Chemistry A, 103 (9). pp. 1274-1275. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp983821n
Related URL: http://dx.doi.org/10.1021/jp983821n
Abstract
Softness and polarizability are calculated for different complexions of two-state ensembles of various helium isoelectronic systems (He, Li+, Be2+, B3+, C4+). It is shown for the first time for the systems studied that an increase in the excited-state contribution in a two-state ensemble makes the system softer and more polarizable, as expected from the principles of maximum hardness and minimum polarizability.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 6210 |
| Deposited On: | 19 Oct 2010 12:01 |
| Last Modified: | 11 May 2012 10:20 |
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