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dc.contributor.authorBrown, Jamesen
dc.date2016-09-19 15:22:51.309
dc.date.accessioned2016-09-20T21:26:42Z
dc.date.available2016-09-20T21:26:42Z
dc.date.issued2016-09-20
dc.identifier.urihttp://hdl.handle.net/1974/14918
dc.descriptionThesis (Ph.D, Physics, Engineering Physics and Astronomy) -- Queen's University, 2016-09-19 15:22:51.309en
dc.description.abstractFor decades scientists have attempted to use ideas of classical mechanics to choose basis functions for calculating spectra. The hope is that a classically-motivated basis set will be small because it covers only the dynamically important part of phase space. One popular idea is to use phase space localized (PSL) basis functions. This thesis improves on previous efforts to use PSL functions and examines the usefulness of these improvements. Because the overlap matrix, in the matrix eigenvalue problem obtained by using PSL functions with the variational method, is not an identity, it is costly to use iterative methods to solve the matrix eigenvalue problem. We show that it is possible to circumvent the orthogonality (overlap) problem and use iterative eigensolvers. We also present an altered method of calculating the matrix elements that improves the performance of the PSL basis functions, and also a new method which more efficiently chooses which PSL functions to include. These improvements are applied to a variety of single well molecules. We conclude that for single minimum molecules, the PSL functions are inferior to other basis functions. However, the ideas developed here can be applied to other types of basis functions, and PSL functions may be useful for multi-well systems.en
dc.language.isoengen
dc.relation.ispartofseriesCanadian thesesen
dc.rightsQueen's University's Thesis/Dissertation Non-Exclusive License for Deposit to QSpace and Library and Archives Canadaen
dc.rightsProQuest PhD and Master's Theses International Dissemination Agreementen
dc.rightsIntellectual Property Guidelines at Queen's Universityen
dc.rightsCopying and Preserving Your Thesisen
dc.rightsThis publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.en
dc.subjectWave functionsen
dc.subjectComputer Simulationsen
dc.subjectMatrix equationsen
dc.subjectPhase spaceen
dc.subjectEigenvaluesen
dc.titleUsing phase-space localized basis functions to obtain vibrational energies of moleculesen
dc.typethesisen
dc.description.degreePhDen
dc.contributor.supervisorCarrington, Tuckeren
dc.contributor.departmentPhysics, Engineering Physics and Astronomyen
dc.degree.grantorQueen's University at Kingstonen


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