A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects

作者：Fonseca T L^*; Sabino J R; Castro M A; Georg H C

来源：Journal of Chemical Physics, 2010, 133(14): 144103.

DOI：10.1063/1.3501237

The dipole moment (mu), linear polarizability ((alpha) over bar) , and first hyperpolarizability (beta(tot)) of the asymmetric unit of L-arginine phosphate (LAP) monohydrate crystal are investigated using the supermolecule approach in combination with an iterative electrostatic polarization scheme. Environment polarization effects are attained by assuring the convergence of the dipole moment of LAP embedded in the polarization field of the surrounding molecules whose atomic sites are treated as point charges. The results obtained show that in the presence of the embedding charges, the value of mu is increased by 9% but the static values of (alpha) over bar and beta(tot) are decreased, respectively, by 3% and 13%, as compared with the isolated situation. The MP2/6-311+G(d) model predicts for the in-crystal dipole moment the converged value of 33 D, in good concordance with the available experimental result of 32 D. Our estimates for the converged results of (alpha) over bar and beta(tot) are, respectively, 22.51 x 10(-24) and 5.01 x 10(-30) esu. Dispersion effects are found to have a small impact on the nonlinear optical responses of LAP in the visible region. In addition, MP2/6-311G results obtained for beta(tot) by using isolated and embedded LAP dimers show that crystal packing effects have a significant contribution of the electrostatic interactions. Our results suggest that the role of the crystal environment is to minimize the effects of the intermolecular interactions in the electric properties. That is, mu and beta(tot) gain a more additive character in the presence of the field of the embedding charges. This is specially marked for beta(tot).

• 出版日期2010-10-14