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Chin. Phys. B, 2011, Vol. 20(3): 033107    DOI: 10.1088/1674-1056/20/3/033107
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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)
Department of Physics, Huainan Normal University, Huainan 232001, China
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.
Keywords:  Ne–CO complex      potential energy surface      bound state      spectra  
Received:  06 February 2010      Revised:  27 June 2010      Accepted manuscript online: 
PACS:  31.50.Bc (Potential energy surfaces for ground electronic states)  
  33.20.Ea (Infrared spectra)  
  33.20.Sn (Rotational analysis)  

Cite this article: 

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) An ab initio study of the Ne–CO complex 2011 Chin. Phys. B 20 033107

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