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

doi:10.1088/1674-1056/22/2/023103

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 CS^q+ (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.

Keywords: potential energy curve spectroscopic constants multireference configuration interaction kinetic energy release

Received: 01 June 2012
Revised: 28 June 2012
Accepted manuscript online:

PACS:	31.15.ae	(Electronic structure and bonding characteristics)
	31.50.Df	(Potential energy surfaces for excited electronic states)
	33.15.Fm	(Bond strengths, dissociation energies)

Fund: 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).

Corresponding Authors: Yan Bing
E-mail: yanbing@jlu.edu.cn

Cite this article:

Yan Bing (闫冰), Zhang Yu-Juan (张玉娟) Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide 2013 Chin. Phys. B 22 023103

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

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