中国物理B ›› 2013, Vol. 22 ›› Issue (2): 23103-023103.doi: 10.1088/1674-1056/22/2/023103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

闫冰a, 张玉娟b   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China
  • 收稿日期:2012-06-01 修回日期:2012-06-28 出版日期:2013-01-01 发布日期:2013-01-01
  • 基金资助:
    Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2010GB104003) and the Fundamental Research Funds for the Central Universities, China (Grant No. 450060481375).

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

Yan Bing (闫冰)a, Zhang Yu-Juan (张玉娟)b   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China
  • Received:2012-06-01 Revised:2012-06-28 Online:2013-01-01 Published:2013-01-01
  • Contact: Yan Bing E-mail:yanbing@jlu.edu.cn
  • Supported by:
    Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2010GB104003) and the Fundamental Research Funds for the Central Universities, China (Grant No. 450060481375).

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摘要： The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multireference configuration interaction wavefunctions. The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations. The spectroscopic constants, dissociation energies, ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained, and a good agreement between the present work and existing experiments is found. No theoretical evidence is found for the adiabatically stable CSq+ (q > 2) ions according to the present ab initio calculations. The calculated values for 1st-6th ionization energies are 11.25, 32.66, 64.82, 106.25, 159.75, and 224.64 eV, respectively. The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.

关键词: potential energy curve, spectroscopic constants, multireference configuration interaction, kinetic energy release

Abstract: The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multireference configuration interaction wavefunctions. The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations. The spectroscopic constants, dissociation energies, ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained, and a good agreement between the present work and existing experiments is found. No theoretical evidence is found for the adiabatically stable CSq+ (q > 2) ions according to the present ab initio calculations. The calculated values for 1st-6th ionization energies are 11.25, 32.66, 64.82, 106.25, 159.75, and 224.64 eV, respectively. The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.

Key words: potential energy curve, spectroscopic constants, multireference configuration interaction, kinetic energy release

中图分类号:  (Electronic structure and bonding characteristics)

  • 31.15.ae
31.50.Df (Potential energy surfaces for excited electronic states) 33.15.Fm (Bond strengths, dissociation energies)