Polarizability functions of diatomic homonuclear molecules: Semiempirical approach

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Buldakov, M.A.^a | Cherepanov, V.N.^{b; *}

Affiliations: [a] Laboratory of Ecological Instrument Making, Institute of Monitoring of Climatic and Ecological Systems SB RAS, Tomsk 634055, Russia | [b] Department of Physics, Tomsk State University, Tomsk 634050, Russia

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: A semiempirical method is discussed to construct the polarizability functions for a diatomic homonuclear molecule as a piecewise-continuous function that exhibits physically correct behavior at small and large internuclear distances and agrees with the polarizability function near the nuclear equilibrium position of the molecule. The method is applied to calculate the polarizability functions of N2 and O2 molecules in the range of internuclear distances (0, ∞).

Keywords: polarizability, nitrogen, oxygen

DOI: 10.3233/JCM-2004-4302

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 237-250, 2004