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

A new six-dimensional potential energy surface for the Ar–H2S complex involving the Q1, Q2 and Q3 normal modes for the v1 symmetric stretch vibration, v2 bending vibration and v3 asymmetric stretch vibration of H2S was reported. The potential was calculated at the coupled-cluster singles and doubles with non-iterative inclusion of connected triples [CCSD(T)]-F12a. The vibrationally averaged potentials with H2S at the vibrational ground state as well as the v2 and v3 excited states were generated from the six-dimensional potential. Each potential was found to have a planar T-shaped global minimum, a planar local minimum, two first-order saddle points and a second-order saddle point. The global minimum is located at R=3.73A, θ=113.5∘ and ϕ=0.0∘ with a well depth of 179.24 cm−1. The radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to calculate the rovibrational energy levels for Ar–H2S with H2S at the vibrational ground and excited sta...