A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex

Journal Article · Sun Sep 14 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4894504· OSTI ID:22308369

Yuan, Ting; Sun, Xueli; Hu, Yi; Zhu, Hua ^[1]

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1. School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064 (China)

We report a new three-dimensional potential energy surface for Ar–CS{sub 2} involving the Q{sub 3} normal mode for the υ{sub 3} antisymmetric stretching vibration of the CS{sub 2} 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 CS{sub 2} at both the ground (υ = 0) and the first excited (υ = 1)υ{sub 3} vibrational states were generated from the integration of the three-dimensional potential over the Q{sub 3} 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{sup −1}) is very close to the observed one (0.0671 cm{sup −1}). The predicted infrared spectra and spectroscopic parameters based on the two averaged potentials are in excellent agreement with the available experimental data.

• OSTI ID: 22308369
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CARBON SULFIDES
CORRELATIONS
INCLUSIONS
INFRARED SPECTRA
MOLECULES
POTENTIAL ENERGY
SURFACES
VIBRATIONAL STATES