中国物理B ›› 2011, Vol. 20 ›› Issue (3): 33107-033107.doi: 10.1088/1674-1056/20/3/033107

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An ab initio study of the Ne–CO complex

王忠全, 张春早, 余海军, 杜建明, 马建国   

  1. Department of Physics, Huainan Normal University, Huainan 232001, China
  • 收稿日期:2010-02-06 修回日期:2010-06-27 出版日期:2011-03-15 发布日期:2011-03-15

An ab initio study of the Ne–CO complex

Wang Zhong-Quan(王忠全)†, Zhang Chun-Zao(张春早), Yu Hai-Jun(余海军), Du Jian-Ming(杜建明), and Ma Jian-Guo(马建国)   

  1. Department of Physics, Huainan Normal University, Huainan 232001, China
  • Received:2010-02-06 Revised:2010-06-27 Online:2011-03-15 Published:2011-03-15

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摘要： A new ab initio potential energy surface of the Ne–CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. The potential has a minimum value of -49.396 cm-1 at Re=6.40a0 with approximately T-shaped geometry ($\theta_{\rm e}=82.5^\circ$). Bound state energies are calculated up to J=12. The theoretically predicted transition frequencies and spectroscopic constants are in good agreement with the available experimental results.

关键词: Ne--CO complex, potential energy surface, bound state, spectra

Abstract: A new ab initio potential energy surface of the Ne–CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. The potential has a minimum value of -49.396 cm-1 at Re=6.40a0 with approximately T-shaped geometry ($\theta_{\rm e}=82.5^\circ$). Bound state energies are calculated up to J=12. The theoretically predicted transition frequencies and spectroscopic constants are in good agreement with the available experimental results.

Key words: Ne–CO complex, potential energy surface, bound state, spectra

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
33.20.Ea (Infrared spectra) 33.20.Sn (Rotational analysis)