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Ab initio theoretical study of arsine and trimethylgallium: The formation of GaAs by a stable adduct

J. Chem. Phys. 96, 3723 (1992); doi:10.1063/1.461876

Issue Date: 1 March 1992

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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 arsine (AsH3), trimethylgallium (TMG) [Ga(CH3)3], and the arsine–TMG adduct [H3As·Ga(CH3)3] are carried out at the self-consistent field (SCF) Hartree–Fock level of theory. In addition, the SCF results are compared with theoretical predictions obtained at the coupled cluster level of theory including all single and double excitations (CCSD). The equilibrium structure of arsine is found to be of C3v symmetry, while TMG and the adduct are found to be of C3 symmetry. Ab initio calculations are also performed on D3h gallane (GaH3) and the gallane–arsine adduct (H3Ga·AsH3) of C3v symmetry. The adduct binding energies and vibrational frequencies (SCF) are also obtained resulting in two stable bonded adduct species—arsine·TMG and arsine·gallane. Finally, our theoretical predictions support a slightly exothermic gas-phase reaction yielding GaAs through a TMG·AsH3 adduct which is formed without an activation barrier. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 9 September 1991; accepted 29 November 1991
Permalink: http://link.aip.org/link/?JCPSA6/96/3723/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • 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)
  • 82.30.Eh
    Physical chemistry Specific chemical reactions; reaction mechanisms Moleculemolecule reactions
  • YEAR: 1992

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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