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

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

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.

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

Received: 23 July 2011
Revised: 26 September 2011
Accepted manuscript online:

PACS:	31.50.Bc	(Potential energy surfaces for ground electronic states)
	31.15.ae	(Electronic structure and bonding characteristics)
	31.15.A-	(Ab initio calculations)
	31.15.E-

Fund: 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)

Corresponding Authors: Wu Dong-Lan, E-mail:wudonglan1216@sina.com
E-mail: wudonglan1216@sina.com

Cite this article:

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) 2012 Chin. Phys. B 21 043103

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

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