The analytical potential energy function of flue gas SO2(X1A1)

doi:10.1088/1674-1056/21/4/043103

中国物理B ›› 2012, Vol. 21 ›› Issue (4): 43103-043103.doi: 10.1088/1674-1056/21/4/043103

伍冬兰,谢安东,余晓光,万慧军

收稿日期:2011-07-23 修回日期:2011-09-26 出版日期:2012-02-29 发布日期:2012-02-29
通讯作者: 伍冬兰, E-mail:wudonglan1216@sina.com E-mail:wudonglan1216@sina.com

The analytical potential energy function of flue gas SO₂(X¹A₁)

Wu Dong-Lan(伍冬兰)^†, Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wan Hui-Jun(万慧军)

College of Mathematics and Physics, Jinggangshan University, Jián 343009, China

Received:2011-07-23 Revised:2011-09-26 Online:2012-02-29 Published:2012-02-29
Contact: Wu Dong-Lan, E-mail:wudonglan1216@sina.com E-mail:wudonglan1216@sina.com
Supported by:
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)

摘要/Abstract

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 119.1184^°. 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.

Key words: flue gas SO₂, analytical potential energy function, many-body expansion theory

中图分类号: (Potential energy surfaces for ground electronic states)

31.50.Bc

31.15.ae (Electronic structure and bonding characteristics) 31.15.A- (Ab initio calculations)

伍冬兰, 谢安东, 余晓光, 万慧军. [J]. 中国物理B, 2012, 21(4): 43103-043103.

Wu Dong-Lan(伍冬兰), Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wan Hui-Jun(万慧军) . The analytical potential energy function of flue gas SO₂(X¹A₁)[J]. Chin. Phys. B, 2012, 21(4): 43103-043103.

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The analytical potential energy function of flue gas SO₂(X¹A₁)

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