Ab initio calculations of the ionization spectrum of SO2

被引：0
|
作者：
Zhang Yong-Feng [1 ]
Wang Mei-Shan [1 ]
Yang Chuan-Lu [1 ]
Ma Mei-Zhong [1 ]
Pang Wei-Xiu [1 ]
Ma Rong-Cai [1 ]
机构：
[1] Ludong Univ, Sch Phys & Elect Engn, Yantai 264025, Peoples R China
来源：
CHINESE PHYSICS B | 2008年 / 17卷 / 11期
关键词：
ionization spectrum; satellite state; equilibrium structure; ionization potential;
D O I：
暂无
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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 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 (X) over tilde (2)A(1), (A) over tilde B-2(2), (B) over tilde (2)A(2), (C) over tilde B-2(1), (D) over tilde (2)A(1), (E) over tilde B-2(2) and (F) over tilde (2)A(1). 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.
引用
收藏
页码：4163 / 4169
页数：7
相关论文
共 50 条
  • [1] 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
    Chinese Physics B, 2008, 17 (11) : 4163 - 4169
  • [2] Multiphoton ionization mass spectrum of methanol clusters and ab initio calculations
    Zhang Shu-Dong
    Zhu Xiang-Jun
    Wang Yan
    Kong Xiang-He
    ACTA PHYSICO-CHIMICA SINICA, 2007, 23 (03) : 379 - 383
  • [3] Ab Initio Study of the Reaction: H + SO2→HO + SO
    Rong Shun ZHU
    Jian Hua HUANG
    Ke Li HAN and Guo Zhong HE(State Key Laboratory of Molecular Reaction Dynamics
    ChineseChemicalLetters, 1998, (02) : 181 - 185
  • [4] AB-INITIO CALCULATIONS IN EXTENDED BASES, AND LOCALIZED ORBITAL CALCULATIONS OF BONDING IN SO2 AND PF3
    GUEST, MF
    SAUNDERS, VR
    HILLIER, IH
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 (590): : 114 - &
  • [5] Ab initio calculations of NO2 and SO2 chemisorption onto non-polar ZnO surfaces
    Prades, J. D.
    Cirera, A.
    Morante, J. R.
    SENSORS AND ACTUATORS B-CHEMICAL, 2009, 142 (01): : 179 - 184
  • [6] Ab initio calculations of the spectrum of lawrencium
    Kahl, E., V
    Raeder, S.
    Eliav, E.
    Borschevsky, A.
    Berengut, J. C.
    PHYSICAL REVIEW A, 2021, 104 (05)
  • [7] Ab initio calculations of the absorption spectrum of chalcone
    Oumi, M
    Maurice, D
    Head-Gordon, M
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1999, 55 (03) : 525 - 537
  • [8] Ab initio calculations of the reflectance anisotropy spectrum
    J Vac Sci Technol B, 4 (3075):
  • [9] Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3:: ab initio and density functional theory calculations
    Choo, J
    Kim, S
    Kwon, Y
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 594 (03): : 147 - 156
  • [10] Ab initio study of the (SO2)2+ ion-moelcular complex
    1600, (94):
12345