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 Q1, Q2 and Q3 intramolecular coordinates for the v1 symmetric stretching, v2 bending and v3 antisymmetric stretching vibrations of H2S at the [CCSD(T)]-F12a level. Four averaged potentials with H2S at the ground and the v1, v2, v3 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 v1, v2 and v3 regions of H2S were predicted. The calculated transition frequencies agree well with the available observed data.