Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters

  • U. Meier
  • S. D. Peyerimhoff
  • F. Grein
Original Contributions


MRD-CI calculations were performed on Ga, Ga2, Ga3, Ga4 and on the corresponding positive and negative ions. In general, pseudopotentials were used, and 4s4p/2s2p basis sets withs andp diffuse functions and one or twod functions. For Ga2, all-electron calculations were also performed. For Ga 2 (±) , potential functions for ground and low-lying excited states are given. For Ga 3 (±) , geometries were optimized both inC2v andD∞h symmetry. The lowest state of Ga 3 + is found to be1Σ g + , of Ga34A2, and of Ga 3 1A1 (D3h). Ionization potentials and electron affinities of Ga3 were evaluated. Many low-lying excited states of Ga 3 (±) were found. Rhombic (D2h, including squareD4h), tetrahedral (T d ), T-shaped (C2v) and linear structures (D∞h) were investigated in the search for the lowest state of Ga4. A square-planar arrangement of the nuclei, withR e = 5.30 a0, was found to have the lowest energy. The other geometries lie about 0.5 eV higher. InD2h symmetry, low-lying excited states of Ga4, as well as ground and excited states of Ga 4 + and Ga 4 were studied.

Geometries, ionization potentials, electron affinities, atomization and fragmentation energies of Ga n are compared with corresponding data for B n and Al n . Typical changes in going from first-row to third-row atoms are observed.




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Copyright information

© Springer-Verlag 1990

Authors and Affiliations

  • U. Meier
    • 1
  • S. D. Peyerimhoff
    • 1
  • F. Grein
    • 2
  1. 1.Lehrstuhl für Theoretische ChemieUniversität BonnBonn 1Federal Republic of Germany
  2. 2.Department of ChemistryUniversity of New BrunswickFrederictonCanada

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