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• W1985308937 startingPage "67" @default.
• W1985308937 abstract "The molecules X2, CuX, Cu2X and CuX2 (X = Si, Ge, or Sn) have been investigated by valence ab initio calculations using energy-adjusted pseudopotentials. The results for bond lengths Re, harmonic frequencies ωe and dissociation energies De are given for the ground state of these molecules. In the case of the Cu2X molecules, two low-lying electronic states have been examined, 1A1 and 3B1, and the singlet 1A1 state was found to be the ground state. The experimental dissociation energies of the CuX, Cu2X and CuX2 molecules have been revised according to the molecular parameters derived in this work. A copper 19-valence-electron Dirac-Fock pseudopotential has been generated in order to check the one-valence-electron approximation in the case of the CuX molecules." @default.
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• W1985308937 date "1995-09-01" @default.
• W1985308937 modified "2023-10-05" @default.
• W1985308937 title "An ab initio investigation of the molecules X2, CuX, Cu2X and CuX2 (X = Si, Ge, and Sn)" @default.
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• W1985308937 doi "https://doi.org/10.1016/0166-1280(95)04170-b" @default.
• W1985308937 hasPublicationYear "1995" @default.
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