Theoretical investigation of the electronic structure and of the potential energy curves for the lowest-lying states of Ge₂

Abstract

The nature of the bonding in Ge dimer has been studied using an ab initio pseudopotential SCF method followed by configuration interaction (CI). The spectroscopic constants for the ground state (³Σ _g ^-) and for some of the excited states of Ge₂ have been calculated. The theoretically determined dissociation energy of Ge₂ is in satisfactory agreement with experiment. The electronic structure of Ge₂ shows numerous analogies to the corresponding electronic structure of Si₂, but it differs substantially from that of the isovalent C₂. A different sp hybridization occurring in C₂ and Ge₂ explains the observed differences.

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Gianfranco Pacchioni

On leave from: Dipartimento di Chimica Inorganica e Metallorganica, Università di Milano, I-20133 Milano, Italy.