Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2003) Effect of electric field on the global and local reactivity indices Chemical Physics Letters, 382 (1-2). pp. 48-56. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.cplett.2003.09.160
Abstract
We present a comprehensive study of electric field effects on the global and local chemical reactivity indices. We use the effect of an applied uniform electric field on chosen molecules and stockholder population scheme to derive the local reactivity profiles. We find that the changes in the pattern of reactivity indices are strongly influenced when the electric field is applied to the system, this effect being more noticeable as the number of atoms in the molecule increases as well as the strength of the applied field. The field-induced polarization leads to changes in the global and local reactivity descriptors.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 71222 |
| Deposited On: | 25 Nov 2011 12:56 |
| Last Modified: | 25 Nov 2011 12:56 |
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