Vol. 15, issue 09, article # 14

Abstract:

A semiempirical method is proposed for construction of the dipole moment function for diatomic molecules in the whole range of internuclear separations. The dipole moment function is represented as a piecewise continuous function satisfying physically correct asymptotics at small and large internuclear separations and the values of dipole moment and its derivatives at the equilibrium configuration of the molecular nuclei. Asymptotic methods are used to take into account exchange interactions in the range of small overlapping of electron orbits of interacting atoms. The dipole moment functions for the HF, HCl, HBr, and HI molecules are obtained.