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http://dspace.bits-pilani.ac.in:8080/jspui/xmlui/handle/123456789/2766| Title: | Principle of maximum hardness: an accurate ab initio study |
| Authors: | Roy, Ram Kinkar |
| Keywords: | Chemistry |
| Issue Date: | 1993 |
| Publisher: | ACS |
| Abstract: | In this paper we test the principle of maximum hardness through an accurate quantum chemical calculation. Computations include extensive correlation and relaxation effects for the calculation of ionization potential and electron affinity. The molecule water has been chosen as a primary test case. |
| URI: | https://pubs.acs.org/doi/abs/10.1021/j100119a025 http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2766 |
| Appears in Collections: | Department of Chemistry |
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