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The interaction potential energy of Mg-CO complex was calculated by employing ab initio method in the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD (T)] and large basis sets. The potential energy surface expressed by an analytical function was obtained for the first time as far as we know. A single global minimum occurs at Re= 8.98a0 and θe= 119.09° at an energy of -72.21 cm-1, and the potential energy surface has a weak anisotropy. Based on the potential, the rovibrational energy level structure of the Mg-CO complex was investigated. The microwave transition frequencies and spectroscopic parameters for the Mg-CO complex were theoretically predicted.
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Keywords:
- Mg-CO complex /
- potential energy surface /
- spectrum
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[4] Tong X, Winney A H, Willitsch S 2010 Phys. Rev. Lett. 105 143001
[5] Magno W C, Reinaldo L, Filho C, Cruz F C 2003 Phys. Rev. A 67 043407
[6] Malossi N, Damkjær S, Hansen P L, Jacobsen L B, Kindt L, Sauge S, Thomsen J W 2005 Phys. Rev. A 72 051403
[7] Mehlstäubler T E, Moldenhauer K, Riedmann M, Rehbein N, Friebe J, Rasel E M, Ertmer W 2008 Phys. Rev. A 77 021402
[8] Blokland J H, Riedel J, Putzke S, Sartakov B G, Groenenboom G C, Meijer G 2011 J. Chem. Phys. 135 114201
[9] Bukowski R, Sadlej J, Jeziorski B, Jankowski P, Szalewicz K, Kucharski S A, Williams H L, Rice B M 1999 J. Chem. Phys. 110 3785
[10] Feng E Y, Wang Z Q, Gong M Y, Cui Z F 2007 J. Chem. Phys. 127 174301
[11] Feng E Y, Sun C Y, Yu C H, Shao X, Huang W Y 2011 J. Chem. Phys. 135 124301
[12] Chen R, Zhu H 2008 J. Theor. Comput. Chem. 7 1093
[13] Feng E Y, Huang W Y, Cui Z F, Zhang W J 2005 J. Mol. Struct. : THEOCHEM 724 195
[14] Lei J P, Xiao M Y, Zhou Y Z, Xie D Q 2012 J. Chem. Phys. 136 214307
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