화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.14, 2399-2407, 1998
Molecular and atomic polarizabilities : Thole's model revisited
Thole's modified dipole interaction model for constructing molecular polarizabilities from effective, isotropic atomic polarizabilities is reviewed and extended. We report effective atomic polarizabilities for H, C, N, O, S, and the halogen atoms, independent of their chemical environment. They are obtained by fitting the model both to experimental and calculated molecular polarizabilities, the latter to enable one to model ab initio polarizabilities for various basis sets.