Ab initio calculations of the ionization spectrum of SO2

doi:10.1088/1674-1056/17/11/034

Abstract

Abstract The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction (SAC-CI) general-

R

and SD-

R

methods and the basis set correlation-consistent polarized valence triple-zeta (cc-pVTZ). The SAC-CI general-

R

method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO

_{2}

. The sequence of ionic states corresponding to main peaks of SO

_{2}

has been re-determined according to the SAC-CI conclusions and it is reordered as

\tilde{X}^{2} A_{1}

,

{\tilde{A}}^{2} B_{2}

,

\tilde{B}^{2} A_{2}

,

{\tilde{C}}^{2} B_{1}

,

\tilde{D}^{2} A_{1}

,

{\tilde{E}}^{2} B_{2}

and

{\tilde{F}}^{2} A_{1}

. Besides, the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO

_{2}

are calculated by using the SAC-CI SD-

R

method.

Keywords: ionization spectrum satellite state equilibrium structure ionization potential

Received: 11 November 2007
Revised: 19 February 2008
Accepted manuscript online:

PACS:	33.60.+q	(Photoelectron spectra )
	31.15.A-	(Ab initio calculations)
	31.15.vq	(Electron correlation calculations for polyatomic molecules)

Fund: Project supported by the National Natural Science Foundation of China (Grant No 10404030).

Cite this article:

Zhang Yong-Feng (张永风), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Ma Mei-Zhong (马美仲), Pang Wei-Xiu (庞伟秀), Ma Rong-Cai (马荣彩) Ab initio calculations of the ionization spectrum of SO₂ 2008 Chin. Phys. B 17 4163

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