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

Highlights: • A new six-dimensional potential energy surface for Ne–H₂S involving the ν₁, ν₂ and ν₃ normal modes for the Q₁ symmetric stretching, Q₂ bending and Q₃ asymmetric stretching vibrations of H₂S was constructed. • Each averaged potentials with H₂S at the ground and the ν₁, ν₂, ν₃ excited states has a T-shaped global minimum, a planar local minimum. • The band origin shifts of Ne–H₂S in the $v_1$, $v_2$ and $v_3$ regions of H₂S were predicted. The transition frequencies agree well with the available experimental values. 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.