Theoretical investigation of dipole moment function of LiH molecule for small internuclear separations

摘要

The dipole moment function μ(R) of the X~1Σ~+ electronic state of LiH molecule for small internuclear separation R has been determined. The calculations were carried out within the framework of the model of a united atom. The wave functions and energy levels of the united Be atom were calculated by ab initio HF method. The dipole moment function obtained at R → 0 has the form μ(R) = AR～3. The numeric value of the coefficient A has been obtained. The limits of an applicability of the united atom approximation for the calculation of the dipole moment of LiH molecule were determined.