Effective charge tensors of atoms in a molecule and electric dipole shielding of nuclei

摘要

Exact formulas are derived for the electric shielding tensors of nuclei in a molecule bathed in a static, uniform, electric field. It is shown that the derived relations hold also in the coupled Hartreehyphen;Fock approximation. The resulting equations should provide useful checks on the accuracy of the firsthyphen;order induced electron density, a quantity required for the calculation of the electric dipole polarizability tensor. A tensor quantity, which is a function of the electric dipole moment and its derivatives with respect to the internal coordinates, is proposed as an effective charge of an atom in a molecule.