Molecular polarizability in quantum defect theory: Non-polar molecules

Article type: Research Article

Authors: Akindinova, E.V.^a | Chernov, V.E.^{a; *} | Yu, I.^a | Kretinin, ^{a; 1} | Zon, B.A.^{a; b}

Affiliations: [a] Voronezh State University, Voronezh 394693, Russia | [b] Belgorod State University, Belgorod 308015, Russia

Correspondence: [*] Corresponding author. E-mail: chernov@niif.vsu.ru.

Note: [1] Present address: Troitsk Institute of Innovative and Thermonuclear Research (TRINITI), Troitsk 142190, Moscow Region, Russia.

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.

Keywords: Quantum defect, Green's function, polarizability, alkali dimers

DOI: 10.3233/JCM-2009-0255

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 1-2, pp. 49-67, 2009