The helium-hydrogen fluoride potential surface

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Abstract
Hartree-Fock calculations have been used to determine the He-HF interaction potential for the HF molecule in its equilibrium separation. The data has been fitted to a series of Legendre polynomials at twelve separations in the range 3 a 0-10 a 0. Rayleigh-Schrödinger perturbation theory is used to determine long range electron correlation terms, expressed as Legendre coefficients of inverse powers of the He-HF separations. An empirical damping function is used to combine the Hartree-Fock and dispersion terms. The resulting potential energy surface is compared with previous results. Further calculations have been used to determine the potential energy surface for H-F bond lengths as large as those found in the first excited vibrational state.