Atom additive model based on dipole field tensor to compute static average molecular dipole polarizabilities

Abstract

Molecular polarizability of learning set of molecules was calculated by means of the modified Thole dipole field tensor. Values of linear screening factors were optimized to achieve minimum deviation from experimental polarizabilities and thus isotropic polarizabilities of C, H, O, N and S were estimated and applied in a simple additive model to calculate the average molecular polarizabilities of a vast number of molecules related to different eleven groups. Excellent correlations between the computed polarizability values and the experimental ones in all of the investigated groups have been achieved; R2 = 0.99. Furthermore, the calculations reflected that the anisotropic polarizability predictions that based on the additive model are highly competitive with that calculated by the expensive density functional theory; B3LYP/6-311++G(3d,3pd) level of theory, and other additive models.