A comprehensive ab initio study of gallium and arsenic containing molecules

Date
1992
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Abstract

Theoretical calculations for the ground states of arsine (AsH\sb3), trimethylgallium (TMG) (Ga(CH\sb3)\sb3), the arsineTMG adduct, gallane (GaH\sb3), the gallanearsine adduct, small Ga\sbxAs\sby clusters (x = y; x = 2-4), and small gallium hydrides are carried out at the self consistent field (SCF) Hartree-Fock level of theory, using analytic energy gradients for rapid geometry optimization. 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 precursors to the formation of GaAs, arsine and TMG, were determined to be of C\sb3v and C\sb3 symmetries, respectively, while gallane was found to be D\sb3h The equilibrium structures for Ga\sb2As\sb2, Ga\sb3As\sb3, and Ga\sb4As\sb4 are found to be of D\sb2h, C\sb1, and C\sbi symmetry, respectively. The adduct binding energies and vibrational frequencies (SCF) are also obtained resulting in two stable bonded adduct species, arsineTMG of symmetry point group C\sb3 and arsinegallane of C\sb3v symmetry. Finally, our theoretical predictions support a slightly exothermic gas-phase reaction yielding GaAs through a TMGAsH\sb3 adduct which is formed without an activation barrier.

Description
Degree
Master of Arts
Type
Thesis
Keywords
Physical chemistry
Citation

Graves, Richard Marshall. "A comprehensive ab initio study of gallium and arsenic containing molecules." (1992) Master’s Thesis, Rice University. https://hdl.handle.net/1911/13606.

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