The analytical potential energy function of flue gas SO_2(X^1A_1)

作     者：伍冬兰 谢安东 余晓光 万慧军 

作者机构：College of Mathematics and PhysicsJinggangshan UniversityJi'an 343009China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第4期

页      面：207-212页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 

基　　金：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) the Scientific Project of Jiangxi Education Department, China (Grant No. GJJ11540) 

主　　题：flue gas SO2 analytical potential energy function many-body expansion theory 

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.