Spectroscopic and electronic structure of the CuIn,AgIn, CuGa and AgGa diatomics |
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Authors: | T Oranges V Musolino M Toscano N Russo |
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Institution: | 1. Dipartimento di Chimica, Università della Calabria, I-87030, Arcavacata di Rende (CS), Italy
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Abstract: | Electronic, geometrical and spectroscopic properties of heteronuclear CuIn, AgIn, CuGa and AgGa diatomics have been investigated employing LCGTO-MP-LSD method. For all the molecules the ground state has been found to be the1Σ one followed by3Π,1Π and3Σ low-lying electronic state respectively. The geometric and electronic parameters are in reasonable agreement with the available experimental data. The chemical bond in the molecules has a single bond character due to the valence bond couplings between the Cu 4s (or Ag 5s) and the Ga 4p (or In 5p) electrons. |
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