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dc.contributor.advisor Scuseria, Gustavo E.
dc.creatorGraves, Richard Marshall
dc.date.accessioned 2009-06-04T00:11:13Z
dc.date.available 2009-06-04T00:11:13Z
dc.date.issued 1992
dc.identifier.urihttps://hdl.handle.net/1911/13606
dc.description.abstract Theoretical calculations for the ground states of arsine (AsH$\sb3$), trimethylgallium (TMG) (Ga(CH$\sb3$)$\sb3$), the arsine$\cdot$TMG adduct, gallane (GaH$\sb3$), the gallane$\cdot$arsine adduct, small Ga$\sb{x}$As$\sb{y}$ 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$\sb{3v}$ and C$\sb3$ symmetries, respectively, while gallane was found to be D$\sb{3h}$ The equilibrium structures for Ga$\sb2$As$\sb2$, Ga$\sb3$As$\sb3$, and Ga$\sb4$As$\sb4$ are found to be of D$\sb{2h}$, C$\sb1$, and C$\sb{i}$ symmetry, respectively. The adduct binding energies and vibrational frequencies (SCF) are also obtained resulting in two stable bonded adduct species, arsine$\cdot$TMG of symmetry point group C$\sb3$ and arsine$\cdot$gallane of C$\sb{3v}$ symmetry. Finally, our theoretical predictions support a slightly exothermic gas-phase reaction yielding GaAs through a TMG$\cdot$AsH$\sb3$ adduct which is formed without an activation barrier.
dc.format.extent 67 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectPhysical chemistry
dc.title A comprehensive ab initio study of gallium and arsenic containing molecules
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Chemistry
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Arts
dc.identifier.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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