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Ab initio theoretical study of small GaAs clusters

J. Chem. Phys. 95, 6602 (1991); doi:10.1063/1.461529

Issue Date: 1 November 1991

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Richard M. Graves and Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
Theoretical calculations for the closed-shell ground state of small GaxAsy clusters (x=y; x=2–4) are carried out at the self-consistent field (SCF) Hartree–Fock level of theory, using analytic energy gradients for rapid geometry optimization. In addition, for Ga2As2, the SCF results are compared with theoretical predictions obtained at the coupled cluster level of theory including all single, double and perturbative triple excitations, CCSD(T). The equilibrium structures for Ga2As2, Ga3As3, and Ga4As4 are found to be of D2h, C1, and Ci symmetry, respectively. The cluster binding energies with respect to GaAs dimers (3Sigma−) and Ga(2P)+As(4S) atoms are also obtained. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 28 May 1991; accepted 15 July 1991
Permalink: http://link.aip.org/link/?JCPSA6/95/6602/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Di
    Electronic structure of atoms and molecules: theory Specific calculations and results Complete ab initio calculations (exact or nearly exact calculations on small species)
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • YEAR: 1990-91

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0021-9606 (print)   1089-7690 (online)
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