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

Abstract

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.

Authors:
; ; ;  [1]
  1. School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064 (China)
Publication Date:
OSTI Identifier:
22308369
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON SULFIDES; CORRELATIONS; INCLUSIONS; INFRARED SPECTRA; MOLECULES; POTENTIAL ENERGY; SURFACES; VIBRATIONAL STATES

Citation Formats

Yuan, Ting, Sun, Xueli, Hu, Yi, and Zhu, Hua, E-mail: zhuhua@scu.edu.cn. A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex. United States: N. p., 2014. Web. doi:10.1063/1.4894504.
Yuan, Ting, Sun, Xueli, Hu, Yi, & Zhu, Hua, E-mail: zhuhua@scu.edu.cn. A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex. United States. doi:10.1063/1.4894504.
Yuan, Ting, Sun, Xueli, Hu, Yi, and Zhu, Hua, E-mail: zhuhua@scu.edu.cn. Sun . "A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex". United States. doi:10.1063/1.4894504.
@article{osti_22308369,
title = {A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex},
author = {Yuan, Ting and Sun, Xueli and Hu, Yi and Zhu, Hua, E-mail: zhuhua@scu.edu.cn},
abstractNote = {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.},
doi = {10.1063/1.4894504},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 10,
volume = 141,
place = {United States},
year = {2014},
month = {9}
}