Davis, Daly ; Sreekumar, K. ; Sajeev, Y. ; Pal, Sourav (2005) Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: an ab initio study Journal of Physical Chemistry B, 109 (29). pp. 14093-14101. ISSN 1089-5647
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp051355d
Related URL: http://dx.doi.org/10.1021/jp051355d
Abstract
Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 25945 |
| Deposited On: | 04 Dec 2010 10:54 |
| Last Modified: | 05 Mar 2011 05:12 |
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