Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide |
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| Authors: | Yan Bing Zhang Yu-Juan |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | potential energy curve spectroscopic constants multireference configuration interaction kinetic energy release |
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