Vibrational Energies of the Hydrogen Bonds of H₃O₂⁻ and H₅O₂⁺

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dc.contributor.authorGamble, Stephanie Nicoleen
dc.contributor.committeechairHagedorn, George A.en
dc.contributor.committeememberCrawford, T. Danielen
dc.contributor.committeememberValeyev, Eduard Faritovichen
dc.contributor.departmentMathematicsen
dc.date.accessioned2016-06-25T08:01:21Zen
dc.date.available2016-06-25T08:01:21Zen
dc.date.issued2016-06-24en
dc.description.abstractWe approximate the vibrational energies of the symmetric and asymmetric stretches of the hydrogen bonds of the molecules H_3O_2^- and H_5O_2^+ by applying an improvement to the standard time-independent Born-Oppenheimer approximation. These two molecules are symmetric around a central hydrogen which participates in hydrogen bonding. Unlike the standard Born-Oppenheimer approximation, this approximation appropriately scales the hydrogen nuclei differently than the heavier oxygen nuclei. This results in significantly more accurate approximations for the stretching vibrational energies, which we compare to experimental measurements.en
dc.description.degreeMaster of Scienceen
dc.format.mediumETDen
dc.identifier.othervt_gsexam:8423en
dc.identifier.urihttp://hdl.handle.net/10919/71454en
dc.publisherVirginia Techen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjecthydrogen bonden
dc.subjectdouble wellen
dc.subjectvibrational energiesen
dc.titleVibrational Energies of the Hydrogen Bonds of H₃O₂⁻ and H₅O₂⁺en
dc.typeThesisen
thesis.degree.disciplineMathematicsen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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