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dc.contributor.authorBelohorec, Peter.en_US
dc.date.accessioned2009-07-09T18:39:19Z
dc.date.available2009-07-09T18:39:19Z
dc.date.issued1992-07-09T18:39:19Z
dc.identifier.urihttp://hdl.handle.net/10464/1988
dc.description.abstractWe developed the concept of split-'t to deal with the large molecules (in terms of the number of electrons and nuclear charge Z). This naturally leads to partitioning the local energy into components due to each electron shell. The minimization of the variation of the valence shell local energy is used to optimize a simple two parameter CuH wave function. Molecular properties (spectroscopic constants and the dipole moment) are calculated for the optimized and nearly optimized wave functions using the Variational Quantum Monte Carlo method. Our best results are comparable to those from the single and double configuration interaction (SDCI) method.en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectMolecules.en_US
dc.subjectValence (Theoretical chemistry)en_US
dc.subjectMonte Carlo method.en_US
dc.subjectValence fluctuations.en_US
dc.titleOptimization of the valence energy variance of the CuH moleculeen_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Physicsen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Physicsen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US


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