The molecular structure and analytical potential energy function of HCO (X2A')
Wu Dong-Lan(伍冬兰)a)b), Cheng Xin-Lu(程新路)a)†, Yang Xiang-Dong(杨向东)a), Xie An-Dong(谢安东)b), Ruan Wen(阮文)a)b), Yu Xiao-Guang(余晓光)b), and Wan Hui-Jun(万慧军)b)
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b College of Mathematic and Physical, Jinggangshan College, Ji'an 343009, China
AbstractIn this paper the equilibrium structure of HCO has been optimized by using density functional theory (DFT)/ B3P86 method and CC-PVTZ basis. It has a bent (Cs, X2A') ground state structure with an angle of 124.4095°. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO ( X2A') molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO ( X2A'), such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO ( X2A') is reasonable and very satisfactory.
Received: 14 August 2006
Revised: 26 September 2006
Accepted manuscript online:
PACS:
34.20.Gj
(Intermolecular and atom-molecule potentials and forces)
(Decomposition reactions (pyrolysis, dissociation, and fragmentation))
Fund: Project supported by the National
Natural Science Foundation of China and CAEP (Grant No 10676025), by
the scientific project of Jiangxi education departments of China
(Grant Nos 2006261 and 2006236), and by the Research Funds of
College of Jinggangshan,
Cite this article:
Wu Dong-Lan(伍冬兰), Cheng Xin-Lu(程新路), Yang Xiang-Dong(杨向东), Xie An-Dong(谢安东), Ruan Wen(阮文), Yu Xiao-Guang(余晓光), and Wan Hui-Jun(万慧军) The molecular structure and analytical potential energy function of HCO (X2A') 2007 Chinese Physics 16 1290
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