Please wait a minute...
Chinese Physics, 2007, Vol. 16(5): 1290-1294    DOI: 10.1088/1009-1963/16/5/021
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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; College of Mathematic and Physical, Jinggangshan College, Ji'an 343009, China
Abstract  In 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 (CsX2A') 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.
Keywords:  HCO (formyl radical)      analytical potential energy function      many-body expansion theory  
Received:  14 August 2006      Revised:  26 September 2006      Accepted manuscript online: 
PACS:  34.20.Gj (Intermolecular and atom-molecule potentials and forces)  
  31.15.E-  
  33.15.Fm (Bond strengths, dissociation energies)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
  33.20.Wr (Vibronic, rovibronic, and rotation-electron-spin interactions)  
  82.30.Lp (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

[1] Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule
Zeng Hui(曾晖) and Zhao Jun(赵俊) . Chin. Phys. B, 2012, 21(7): 078202.
[2] The analytical potential energy function of flue gas SO2(X1A1)
Wu Dong-Lan(伍冬兰), Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wan Hui-Jun(万慧军) . Chin. Phys. B, 2012, 21(4): 043103.
[3] The structure and the potential energy function of AlSO (CS,X2A'')
Yang Ze-Jin(杨则金), Gao Qing-He(高清河), Li Jin(李劲), Linghu Rong-Feng(令狐荣锋), Guo Yun-Dong(郭云东), Cheng Xin-Lu(程新路), Zhu Zheng-He(朱正和), and Yang Xiang-Dong(杨向东). Chin. Phys. B, 2011, 20(5): 053102.
No Suggested Reading articles found!