A comprehensive ab initio study of gallium and arsenic containing molecules

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dc.contributor.advisorScuseria, Gustavo E.en_US
dc.creatorGraves, Richard Marshallen_US
dc.date.accessioned2009-06-04T00:11:13Zen_US
dc.date.available2009-06-04T00:11:13Zen_US
dc.date.issued1992en_US
dc.description.abstractTheoretical 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.en_US
dc.format.extent67 p.en_US
dc.format.mimetypeapplication/pdfen_US
dc.identifier.callnoThesis Chem. 1992 Gravesen_US
dc.identifier.citationGraves, Richard Marshall. "A comprehensive ab initio study of gallium and arsenic containing molecules." (1992) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/13606">https://hdl.handle.net/1911/13606</a>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/13606en_US
dc.language.isoengen_US
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.subjectPhysical chemistryen_US
dc.titleA comprehensive ab initio study of gallium and arsenic containing moleculesen_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentChemistryen_US
thesis.degree.disciplineNatural Sciencesen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelMastersen_US
thesis.degree.nameMaster of Artsen_US
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