ISSN:
1434-6079
Keywords:
31.20.D
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract 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 inC 2v andD ∞h symmetry. The lowest state of Ga 3 + is found to be1Σ g + , of Ga3 4 A 2, and of Ga 3 − 1 A 1 (D 3h ). Ionization potentials and electron affinities of Ga3 were evaluated. Many low-lying excited states of Ga 3 (±) were found. Rhombic (D 2h , including squareD 4h ), tetrahedral (T d ), T-shaped (C 2v ) 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. InD 2h 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01437901
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