{"id":{"repo_id":"brock","oai_identifier":"oai:brocku.scholaris.ca:10464/1988"},"canonical_url":"https://search.dev.ndltd.org/etd/brock/oai:brocku.scholaris.ca:10464/1988","repository":{"repo_id":"brock","name":"Brock University","base_url":"https://brocku.scholaris.ca/server/oai/request"},"display":{"title":"Optimization of the valence energy variance of the CuH molecule","abstract":"We 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.","abstract_html":"We 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.","abstract_has_math":false,"creators":["Belohorec, Peter."],"institution":"Brock University","degree_name":"M.Sc. Physics","degree_level":"Masters","degree_discipline":"Faculty of Mathematics and Science","degree_department":"Department of Physics","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1992,"date_issued":"1992-07-09T18:39:19Z","date_published":"1992-07-09T18:39:19Z","updated_at":"2026-07-24T01:23:12Z","subjects":["Molecules.","Valence (Theoretical chemistry)","Monte Carlo method.","Valence fluctuations."],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10464/1988","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Department of Physics"]},{"key":"dc:creator","label":"Author","values":["Belohorec, Peter."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2009-07-09T18:39:19Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2009-07-09T18:39:19Z"]},{"key":"dc:date.issued","label":"Date","values":["1992-07-09T18:39:19Z"]},{"key":"dc:type","label":"Dc Type","values":["Electronic Thesis or Dissertation"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Faculty of Mathematics and Science"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.Sc. 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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."]},{"key":"dc:title","label":"Title","values":["Optimization of the valence energy variance of the CuH molecule"]}]}],"canonical_facts":{"dc:contributor.department":["Department of Physics"],"dc:creator":["Belohorec, Peter."],"dc:date.accessioned":["2009-07-09T18:39:19Z"],"dc:date.available":["2009-07-09T18:39:19Z"],"dc:date.issued":["1992-07-09T18:39:19Z"],"dc:description.abstract":["We 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."],"dc:identifier.uri":["http://hdl.handle.net/10464/1988"],"dc:language.iso":["eng"],"dc:subject":["Molecules.","Valence (Theoretical chemistry)","Monte Carlo method.","Valence fluctuations."],"dc:title":["Optimization of the valence energy variance of the CuH molecule"],"dc:type":["Electronic Thesis or Dissertation"],"thesis:degree_discipline":["Faculty of Mathematics and Science"],"thesis:degree_level":["Masters"],"thesis:degree_name":["M.Sc. 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