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HO₂自由基分子的结构与势能函数

Structure and potential energy function of HO₂ molecule

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【Author】 GAOQing-He~1, Yang Ze-Jin~2, Liu Jian-Ping~1, Gang Jing~1, LIU Jin-Chao~2(1. Liaoning University of Traditional Chinese Medicine, School of Information Technology, Shenyang 110032, China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China)

【机构】辽宁中医药大学信息工程学院；四川大学原子与分子物理研究所；

【摘要】采用B3P86方法,在6-311G^**水平上,优化出HO₂基态分子为C_s构型,其电子状态为X²A″,平衡核间距为R_OO=0.13153 nm,R_OH=0.09752 nm,∠OOH=106.042°。同时计算了基态的谐振频率:ω₁=1196.80 cm^-1、ω₂=1435.33 cm^-1、ω₃=3628.37 cm^-1。应用群论及原子分子反应静力学方法得出了HO₂自由基分子离解极限,在此基础上,运用多体展式理论方法推导出了HO₂基态分子的解析势能函数,该势能函数准确再现了HO₂（C_s,X²A″）分子的平衡结构。更多还原

【Abstract】 B3P86/6-311G^** methods have been used to optimize the structure for the ground states （X²A″） of HO₂ molecule. For HO₂ （C_s） molecule, the equilibrium geometry and harmonic frequencies are calculated, the results show that R_OO=0.13153 nm,R_OH=0.09752 nm,∠OOH=106.042° and harmonic frequencies are ω₁=1196.80 cm^-1、ω² =1435.33 cm^-1,ω³ =3628.37 cm^-1, respectively. The analytic potential energy function of HO₂ （C_s, X²A″） molecule was derived by many-body expansion theory which is successfully used for describing the equilibrium geometry of HO₂.更多还原