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dc.contributor.authorIngels, Justin Boone
dc.date.accessioned2014-03-04T02:32:25Z
dc.date.available2014-03-04T02:32:25Z
dc.date.issued2007-05
dc.identifier.otheringels_justin_b_200705_ms
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/ingels_justin_b_200705_ms
dc.identifier.urihttp://hdl.handle.net/10724/23872
dc.description.abstractHigh-accuracy ab initio methods have been applied to two chemical systems: phosphaethyne (HCP) and perchlorosilylcarbene (Cl-C-SiCl3). HCP and its isomerization species linear HPC (found to be a second-order saddle point) have been characterized at couple cluster levels with triple contributions [CCSD(T), CCSDT-3, CC3] and a large correlation consistent basis set, cc-pV5Z. Eight singlet excited states were examined and characterized using the equation-of-motion coupled cluster method. For perchlorosilylcarbene, the potential energy surface was determined by optimizing three stationary points on both the singlet and triplet surfaces, including a focal-point analysis to nail down the relative energy differences. The infrared spectrum was predicted for each minima to help in determining the nature of the species trapped by Schreiner, et. al. The global minimum and the best fit for the infrared spectrum was the triplet carbene species, in line with previous experimental and theoretical work on analogous systems.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectcomputational chemistry
dc.subjectphosphaethyne
dc.subjectHCP
dc.subjectisophosphaethyne
dc.subjectHPC
dc.subjectcoupled cluster
dc.subjectMP2
dc.subjectexcited states
dc.subjectEOM
dc.subjectperchlorosilylcarbene
dc.subjectcarbenes
dc.subjectfocal-point
dc.titleHigh accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene
dc.typeThesis
dc.description.degreeMS
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeGeoffrey D. Smith
dc.description.committeeNigel G. Adams


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