Molecular polarizability in quantum defect theory: Non-polar molecules

Abstract

The Green function in the quantum defect theory provides an exact account for the high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wavefunctions calculated ab initio. As an application we present simple and efficient semi-analytical method for calculation of dynamic polarizabilities of nonpolar molecules. The method is applied to alkali dimers Li2, Na2 and Rb2. The result of benchmark calculation (H2 molecule) are in good agreement with experimental data; the accuracy achieved is comparable with that of ab initio calculations. We also calculate Verdet constants of the above molecules in Becquerel approximation.

Molecular polarizability in quantum defect theory: polar molecules

“…We consider the proposed method to be a helpful addition to ab initio methods of computational quantum chemistry [52][53][54][55]; its accuracy is comparable with the accuracy of the ab initio methods. The method is also applicable for calculation of other polarizability-related electromagnetic properties of simple molecules, such as depolarization ratios [56] or magnetooptical constants [57].…”