PARTITION OF THE DIPOLE-MOMENT AND ATOMIC POLAR TENSOR - THE WATER MOLECULE

A partition of the atomic polar tensor (APT) into charge, charge flux, and atomic and homopolar dipole fluxes is proposed by analyzing the variations of the dipole moment vector with respect to the expectation integrals of the atomic basis functions. The contributions in the expression obtained for the dipole moment are invariant with respect to the origin of the system and contain the atomic and homopolar dipoles as named before by Mulliken and Coulson. Results for water molecule are presented as an illustration of the method. © 1990 American Chemical Society.