A new population analysis based on atomic polar tensors

Abstract

A new population analysis which provides values of atomic charges in molecules is proposed. The atomic charge is related to trace of the corresponding atomic polar tensor (tensor of the derivatives of dipole moment with respect to atomic Cartesian coordinates). The resulting electron populations do not require any direct reference to the basis set used, and they can be calculated for both HF and correlated wave functions. The charges are computed for several molecules and compared with the results of Mulliken population analysis.