Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (9): 1851.

• Articles • Previous Articles     Next Articles

Ab initio Potential Energy Surface and Microwave Spectra of Ne-CO2

XIE Chang-Jian1, CHEN Rong1, ZHU Hua1,2*, XIE Dai-Qian3   

  1. 1. Department of Chemistry,
    2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, China;
    3. School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093, China
  • Received:2008-08-20 Online:2009-09-10 Published:2009-09-10
  • Contact: ZHU Hua. E-mail: zhuhua@scu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20403011)资助.

Abstract:

An ab initio potential energy surface for the Ne-CO2 complex was calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triple [CCSD(T)] with a large basis set. The interaction energies were obtained by supermolecular approach with the full counterpoise correction for the basis set superposition error. The CCSD(T) potential energy surface was found to have two minima corresponding to the T-shaped and the linear structures. The two-dimensional discrete variable representation method was employed to calculate the rovibrational energy levels of Ne-CO2. The calculated transition frequencies of microwave spectra are in good agreement with the experimental values.

Key words: Ne-CO2; Potential energy surface; Microwave spectrum; CCSD(T)

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