A new six-dimensional ab initio potential energy surface and rovibrational spectra for the Ne-H2S complex

We report a new six-dimensional potential energy surface of Ne-H2S which includes the Q(1), Q(2) and Q(3) intramolecular coordinates for the nu(1) symmetric stretching, nu(2) bending and nu(3) antisymmetric stretching vibrations of H2S at the [CCSD(T)]-F12a level. Four averaged potentials with H2S at the ground and the nu(1), nu(2), nu(3) excited states were determined. Each potential shows a planar T-shaped global minimum. The rovibrational energy levels were computed employing the radial DVR/angular FBR method. The band origin shifts of Ne-H2S in the nu(1), nu(2) and nu(3) regions of H2S were predicted. The calculated transition frequencies agree well with the available observed data.