Ab initio calculations of the ionization spectrum of SO2

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

中国物理B ›› 2008, Vol. 17 ›› Issue (11): 4163-4169.doi: 10.1088/1674-1056/17/11/034

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Ab initio calculations of the ionization spectrum of SO₂

张永风, 王美山, 杨传路, 马美仲, 庞伟秀, 马荣彩

School of Physics and Electronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2007-11-11 修回日期:2008-02-19 出版日期:2008-11-20 发布日期:2008-11-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10404030).

Ab initio calculations of the ionization spectrum of SO₂

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)

School of Physics and Electronic Engineering, Ludong University, Yantai 264025, China

Received:2007-11-11 Revised:2008-02-19 Online:2008-11-20 Published:2008-11-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10404030).

摘要/Abstract

摘要： 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}}{ }^{\rm 2}{A}_1 $, ${\tilde {A}}^{\rm 2}{B}_{\rm 2} $, ${\tilde {B}}{ }^{\rm 2}{A}_{\rm 2} $, ${\tilde {C}}^{\rm 2}{B}_{\rm 1} $, ${\tilde {D}}{ }^{\rm 2}{A}_{\rm 1} $, ${\tilde {E}}^{\rm 2}{B}_{\rm 2} $ and ${\tilde {F}}^{\rm 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.

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}}{ }^{\rm 2}{A}_1 $, ${\tilde {A}}^{\rm 2}{B}_{\rm 2} $, ${\tilde {B}}{ }^{\rm 2}{A}_{\rm 2} $, ${\tilde {C}}^{\rm 2}{B}_{\rm 1} $, ${\tilde {D}}{ }^{\rm 2}{A}_{\rm 1} $, ${\tilde {E}}^{\rm 2}{B}_{\rm 2} $ and ${\tilde {F}}^{\rm 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.

Key words: ionization spectrum, satellite state, equilibrium structure, ionization potential

中图分类号: (Photoelectron spectra )

33.60.+q

31.15.A- (Ab initio calculations) 31.15.vq (Electron correlation calculations for polyatomic molecules)

张永风, 王美山, 杨传路, 马美仲, 庞伟秀, 马荣彩. Ab initio calculations of the ionization spectrum of SO₂[J]. 中国物理B, 2008, 17(11): 4163-4169.

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[J]. Chin. Phys. B, 2008, 17(11): 4163-4169.

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Ab initio calculations of the ionization spectrum of SO₂

Ab initio calculations of the ionization spectrum of SO₂

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