Roy, Ram Kinkar ; Hirao, Kimihiko ; Krishnamurty, Sailaja ; Pal, Sourav (2001) Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge Journal of Chemical Physics, 115 (7). pp. 2901-2907. ISSN 0021-9606
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Official URL: http://link.aip.org/link/JCPSA6/v115/i7/p2901/s1
Related URL: http://dx.doi.org/10.1063/1.1386699
Abstract
A thorough study on the nature of Mulliken population analysis (MPA) based condensed Fukui function (FF) indices has been performed. It is claimed analytically that nothing can be predicted about the sign of condensed FF indices, even when evaluated by using very small fractional molecular charge (i.e., approximately following the analytical definition of FF indices). The corresponding numerical demonstrations on different chemical systems confirm our claim.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 25892 |
| Deposited On: | 04 Dec 2010 11:05 |
| Last Modified: | 05 Mar 2011 05:37 |
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