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2008 Volume 17 Issue 11
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Zhang Yong-Feng, Wang Mei-Shan, Yang Chuan-Lu, Ma Mei-Zhong, Pang Wei-Xiu, Ma Rong-Cai. 2008: Ab initio calculations of the ionization spectrum of SO2, Chinese Physics B, 17(11): 4163-4169.
Citation: Zhang Yong-Feng, Wang Mei-Shan, Yang Chuan-Lu, Ma Mei-Zhong, Pang Wei-Xiu, Ma Rong-Cai. 2008: Ab initio calculations of the ionization spectrum of SO2, Chinese Physics B, 17(11): 4163-4169.
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Ab initio calculations of the ionization spectrum of SO2

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

  • Available Online: 30/11/2008
  • Fund Project: the National Natural Science Foundation of China (Grant 10404030)
  • 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 SO2- The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X2A1,A2B2,B2A2,C2B1,D2A1,E2B2 and F2A1.Besides,the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Ab initio calculations of the ionization spectrum of SO2

  • Available Online: 30/11/2008

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 SO2- The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X2A1,A2B2,B2A2,C2B1,D2A1,E2B2 and F2A1.Besides,the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.

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