title: A new ab initio potential energy surface and infrared spectra for the Ar-CS₂ complex.
abstract: We report a new three-dimensional potential energy surface for Ar-CS2 involving the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CS2 molecule. The potential energies were calculated using the supermolecular method at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples, using augmented correlation-consistent quadruple-zeta basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS2 at both the ground (υ = 0) and the first excited (υ = 1)υ3 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. Each potential was found to have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation /angular finite basis representation method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The calculated band origin shift of the complex (0.0622 cm(-1)) is very close to the observed one (0.0671 cm(-1)). The predicted infrared spectra and spectroscopic parameters based on the two averaged potentials are in excellent agreement with the available experimental data.
authors.affiliation: School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Yuan
authors.affiliation: School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, China.
authors.forename: Xueli
authors.initials: X
authors.lastname: Sun
authors.affiliation: School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, China.
authors.forename: Yi
authors.initials: Y
authors.lastname: Hu
authors.affiliation: School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, China.
authors.forename: Hua
authors.initials: H
authors.lastname: Zhu
mesh_terms: D001128:Argon / Q000737:chemistry*; D002246:Carbon Disulfide / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D001128:Argon; D002246:Carbon Disulfide