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

Abstract 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 v 1 symmetric stretching, v 2 bending and v 3 antisymmetric stretching vibrations of H2S at the [CCSD(T)]-F12a level. Four averaged potentials with H2S at the ground and the v 1 , v 2 , v 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 v 1 , v 2 and v 3 regions of H2S were predicted. The calculated transition frequencies agree well with the available observed data.