Efficient treatment of the effect of vibrations on Electrical, Magnetic, and Spectroscopic Properties

Abstract

Vibrational motions can play an important role in determining electrical, magnetic, and spectroscopic properties through so-called nuclear relaxation, zero-point vibrational averaging, or a combination of the two. Recent advances in the analysis and computational treatment of these phenomena include the finite field/nuclear relaxation technique and field-induced coordinates. These methodologies, which were originally developed for non-resonant electric dipole (hyper)polarizabilities, are reviewed and extended to magnetic properties as well as properties involving simultaneous electric and magnetic fields. In addition, spectroscopic applications such as two-photon absorption, circular dichroism, and infrared/Raman vibrational intensities are considered. With the finite field/nuclear relaxation technique and field-induced coordinates computations are now feasible for much larger molecules than before