Roy, Ram Kinkar ; Pal, Sourav (1995) Chemical potential and hardness for open shell radicals: model for the corresponding anions Journal of Physical Chemistry, 99 (51). pp. 17822-17824. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100051a004
Related URL: http://dx.doi.org/10.1021/j100051a004
Abstract
In this article, we have obtained theoretical values of chemical potential and hardness for open shell free radicals using a wave function approach. The calculated values of the hardness are useful particularly for rank ordering of the corresponding anions. A ΔSCF procedure is used to obtain these values, and the results are compared with corresponding experimental values. The procedure also leads us to the reliability of the ΔSCF procedure for these quantities.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 25977 |
| Deposited On: | 04 Dec 2010 10:46 |
| Last Modified: | 05 Mar 2011 06:09 |
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