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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 , and normal modes for the symmetric stretch vibration, bending vibration and 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 and 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 , and 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 states. The predicted vibrational band origins are redshift by −0.38 and −0.63 cm−1 of the Ar–H2S in the and regions of H2S, respectively. The rotational frequencies were in good agreement with the experimental values, which were within 0.5% of the observed dates. GRAPHICAL ABSTRACT