Equation-of-motion approach to frequency-dependent nuclear electric shielding tensors in the HF molecule

Abstract

The frequency dependence of the dipole electric polarizability and electric shielding tensors of hydrogen and fluorine nuclei in the HF molecule has been investigated by means of the lower approximations to the equation-of-motion method---namely, the single-transition approximation (STA), the Tamm-Dancoff approximation (TDA), and the random-phase approximation (RPA)---within the framework of dipole length, velocity, acceleration, and mixed formalisms. Some relations are proved, concerning the relative magnitude of TDA and RPA polarizabilities and Thomas-Reich-Kuhn sum rules in the various formalisms. An interdependence between dynamic polarizabilities and nuclear shielding factors has been found. Good agreement with experimental static shielding factors has been obtained in the RPA calculation.