An ab initio study of the Ne–CO complex

doi:10.1088/1674-1056/20/3/033107

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 R_e=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)

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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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An ab initio study of the Ne–CO complex

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