| The analytical potential energy function of flue gas SO2（X1A1） |
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| 引用本文： | 伍冬兰,谢安东,余晓光,万慧军.The analytical potential energy function of flue gas SO2（X1A1）[J].中国物理 B,2012,21(4):43103-043103. |
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| 作者姓名： | 伍冬兰 谢安东 余晓光 万慧军 |
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| 作者单位： | College of Mathematics and Physics, Jinggangshan University, Ji醤 343009, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant Nos. 11147158 and 10965002）, the Natural Science Foundation of Jiangxi Province, China （Grant No. 2010GQW0031）, and the Scientific Project of Jiangxi Education Department, China （Grant No. GJJ11540）. |
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| 摘 要： | The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.
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| 关 键 词： | 势能函数 SO2 烟气 密度泛函理论 分子反应 平衡结构 电子状态 拟合参数 |
| 收稿时间： | 2011-07-23 |
The analytical potential energy function of flue gas SO2(X1A1) |
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| Wu Dong-Lan,Xie An-Dong,Yu Xiao-Guang,Wan Hui-Jun.The analytical potential energy function of flue gas SO2(X1A1)[J].Chinese Physics B,2012,21(4):43103-043103. |
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| Authors: | Wu Dong-Lan Xie An-Dong Yu Xiao-Guang Wan Hui-Jun |
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| Institution: | (College of Mathematics and Physics, Jinggangshan University, Ji＇an 343009, China) |
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| Abstract: | The equilibrium structure of flue gas SO2 is optimized using the density functional theory (DFT)/ B3P86 method and CC-PV5Z basis. The result shows that it has a bent (C2V, X1A1) ground state structure with an angle of 119.1184circ. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics (AMRS), the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and O2 are fitted by the modified Murrell-Sorbie+c6 (M-S+c6) potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2(X1A1) molecule is derived using the many-body expansion theory. The contour lines are constructed, which show the static properties of SO2(X1A1), such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc. |
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| Keywords: | flue gas SO2 analytical potential energy function many-body expansion theory |
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