Pal, Sourav ; Vaval, Nayana ; Roy, Ramkinkar (1993) Principle of maximum hardness: an accurate ab initio study Journal of Physical Chemistry, 97 (17). pp. 4404-4406. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100119a025
Related URL: http://dx.doi.org/10.1021/j100119a025
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 25942 |
| Deposited On: | 04 Dec 2010 10:55 |
| Last Modified: | 05 Mar 2011 06:24 |
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