中国物理B ›› 2007, Vol. 16 ›› Issue (5): 1290-1294.doi: 10.1088/1009-1963/16/5/021

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The molecular structure and analytical potential energy function of HCO (X2A')

谢安东1, 余晓光1, 万慧军1, 程新路2, 杨向东2, 伍冬兰3, 阮文3   

  1. (1)College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China
  • 收稿日期:2006-08-14 修回日期:2006-09-26 出版日期:2007-05-20 发布日期:2007-05-20
  • 基金资助:
    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,

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)   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b College of Mathematic and Physical, Jinggangshan College, Ji'an 343009, China
  • Received:2006-08-14 Revised:2006-09-26 Online:2007-05-20 Published:2007-05-20
  • Supported by:
    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,

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摘要： 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 (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.

关键词: HCO (formyl radical), analytical potential energy function, many-body expansion theory

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 (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.

Key words: HCO (formyl radical), analytical potential energy function, many-body expansion theory

中图分类号:  (Intermolecular and atom-molecule potentials and forces)

  • 34.20.Gj
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))