Ghanty, Tapan K. ; Ghosh, Swapan K. (1996) A density functional approach to hardness, polarizability, and valency of molecules in chemical reactions Journal of Physical Chemistry, 100 (30). pp. 12295-12298. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp960276m
Related URL: http://dx.doi.org/10.1021/jp960276m
Abstract
We have studied the variation of hardness, polarizability, and valency of molecules during the course of a chemical reaction. For isomerization reactions, the quantities are calculated through Kohn-Sham version of spin-polarized density functional theory while for other types of reactions, available data on polarizability are used for the study. It is observed that a state of minimum polarizability usually can be associated with higher stability or maximum hardness.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 11129 |
| Deposited On: | 09 Nov 2010 03:55 |
| Last Modified: | 02 Jun 2011 10:13 |
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