Noniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and its methyl-substituted derivatives.
We report the effect of substitution, position of the substituent, and the symmetry on the nonlinear optical properties of p-nitroanline (PNA) and its derivatives using our implementation of the noniterative approximation of couple-perturbed Kohn-Sham (CPKS) equation in the deMon2k. Dipole moment, static polarizability, and first hyperpolarizability of these pi-conjugated donor-acceptor organic derivatives of PNA and its methyl-substituted analogs are calculated using our method at different exchange correlation functionals, namely, BP86, BPW91, and BLYP, using 6-31++G** basis set. A comparison of results obtained by our method with those obtained by MP2 (finite-field perturbation) method is presented in this paper. The effect of optical gap on charge transfer and subsequently on polarizabilities has been illustrated.
Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India.
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Sapana V
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Shedge
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