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http://dspace.bits-pilani.ac.in:8080/jspui/xmlui/handle/123456789/2761| Title: | Chemical Potential and Hardness for Open Shell Radicals: Model for the Corresponding Anions |
| Authors: | Roy, Ram Kinkar |
| Keywords: | Chemistry |
| Issue Date: | 1995 |
| Publisher: | ACS |
| 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. |
| URI: | https://pubs.acs.org/doi/10.1021/j100051a004 http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2761 |
| Appears in Collections: | Department of Chemistry |
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