Intermolecular potential and ab initio spectroscopy of the Ne–HF complex

The intermolecular potentials for the Ne–HF complex have been calculated using MP2 and SIMPER-P methods. A detailed analysis of the intermolecular potential is carried out using the perturbation theory. The energies of Van der Waals rovibrational bound states are calculated from the potential energy surfaces, and compared with previously published high-resolution spectra. SIMPER-P method is shown to produce results competitive to high-level CCSD(T) method and to be in good agreement with experimental results.