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dc.contributor.authorDobos, Andrej.en_US
dc.date.accessioned2009-07-09T18:54:45Z
dc.date.available2009-07-09T18:54:45Z
dc.date.issued1994-07-09T18:54:45Z
dc.identifier.urihttp://hdl.handle.net/10464/2222
dc.description.abstractA new approach to treating large Z systems by quantum Monte Carlo has been developed. It naturally leads to notion of the 'valence energy'. Possibilities of the new approach has been explored by optimizing the wave function for CuH and Cu and computing dissociation energy and dipole moment of CuH using variational Monte Carlo. The dissociation energy obtained is about 40% smaller than the experimental value; the method is comparable with SCF and simple pseudopotential calculations. The dipole moment differs from the best theoretical estimate by about 50% what is again comparable with other methods (Complete Active Space SCF and pseudopotential methods).en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectDissociation.en_US
dc.subjectMonte Carlo method.en_US
dc.subjectCopper compounds.en_US
dc.titleVariational Monte Carlo estimation of the dissociation energy of CuH using correlated samplingen_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
refterms.dateFOA2021-08-07T02:23:00Z


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