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

• 来源期刊: 中国物理（英文版）
• 关键词: HCO (formyl radical) analytical potential energy function many-body expansion theory
• 年，卷（期）: 2007,（5）
• 页码范围: 1290-1294
• 页数: 5页
• 语种: 英文

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.