Stabilization calculations of the low-lying temporary anions states of Be, Mg, and Ca

The stabilization method is used in conjunction with the equation-of-motion electron-attachment coupled-cluster method to calculate the complex energies of the 2P temporary anion states of Be and Mg as well as of the 2D temporary anions states of Mg and Ca. The calculated resonance parameters for th...

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Bibliographic Details
Published inChemical physics Vol. 482; pp. 239 - 243
Main Authors Falcetta, Michael F., Reilly, Nathan D., Jordan, Kenneth D.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 12.01.2017
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Summary:The stabilization method is used in conjunction with the equation-of-motion electron-attachment coupled-cluster method to calculate the complex energies of the 2P temporary anion states of Be and Mg as well as of the 2D temporary anions states of Mg and Ca. The calculated resonance parameters for the 2P state of Mg− and 2D state of Ca− agree well with experiment. Experimental results are not available for the 2P anion of Be, but we note that our calculated resonance parameters of 2P Be−, while in good agreement with the CI results of McNutt and McCurdy (1983), differ significantly from the results of two other recent theoretical studies.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2016.09.005