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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 |
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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.
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Received: 06 February 2010
Revised: 27 June 2010
Accepted manuscript online:
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PACS:
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31.50.Bc
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(Potential energy surfaces for ground electronic states)
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33.20.Ea
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(Infrared spectra)
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33.20.Sn
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(Rotational analysis)
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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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