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Floating spherical gaussian orbital (FSGO) studies with a model potential: some open-shell systems
Authors:S.P. Mehandru  N.K. Ray
Affiliation:Department of Chemistry, University of Delhi, Delhi-110007, India
Abstract:
A gaussian based model potential is used within the FSGO formalism to study a series of open-shell systems (e.g. LiH+, NaH+, Li+2 and LiNa+). Results for calculated equilibrium geometries and dissociation energies are compared to the corresponding quantities from available all-electron ab initio studies and other more elaborate theoretical estimates. The overall agreement is quite satisfactory.
Keywords:
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