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Issue 1, 1997
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Ab initio configuration interactioncalculations of ground state and lower excited states ofZn2 using optimized Slater-typewavefunctions

Abstract

Potential-energy curves for the ground state and lower excited states of the Zn 2 dimer have been calculated. They are obtained using the MRDCI procedure and employing Slater basis sets, previously optimized at the SCF level for excited states of the Zn atom. The spectroscopic constants and excitation energies for the bound states of Zn 2 have been compared with experimental as well as other theoretical results.

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Article type: Paper
DOI: 10.1039/A604618E
Citation: J. Chem. Soc., Faraday Trans., 1997,93, 29-32
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    Ab initio configuration interaction calculations of ground state and lower excited states of Zn2 using optimized Slater-type wavefunctions

    A. Aguado, J. M. García de la Vega and B. Miguel, J. Chem. Soc., Faraday Trans., 1997, 93, 29
    DOI: 10.1039/A604618E

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