Study of the theoretical dipole moment function and infrared transition matrix for the X 1Σ+ state of the HF molecule

Abstract

The dipole moments as a function of the internuclear distance are obtained from the Hartree‐Fock‐with‐proper‐dissociation (H–F PD) wavefunctions for the ground state of the HF molecule from R = 1.25 to 10.0 bohr. The computed vibrationally averaged dipole moment for the v = 0 level is 1.828 D (H⁺F⁻), to be compared with the experimental value of 1.827 D. The first and second derivatives of the dipole moment function are computed to be 0.692 D/bohr and −0.680 D/bohr², respectively, comparing with the experimentally deduced values of 0.805 D/bohr and −0.076 D/bohr². The infrared transition matrix is reported and compared with the available experimental data. The line strengths for the P and R branches are given for the 0–1, 0–2, 0–3, and 1–2 infrared bands.