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