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Optimization of the valence energy variance of the CuH molecule

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Show simple item record Belohorec, Peter. en_US 2009-07-09T18:39:19Z 2009-07-09T18:39:19Z 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. en_US
dc.language.iso eng en_US
dc.publisher Brock University en_US
dc.subject Molecules. en_US
dc.subject Valence (Theoretical chemistry) en_US
dc.subject Monte Carlo method. en_US
dc.subject Valence fluctuations. en_US
dc.title Optimization of the valence energy variance of the CuH molecule en_US
dc.type Electronic Thesis or Dissertation en_US M.Sc. Physics en_US Masters en_US
dc.contributor.department Department of Physics en_US Faculty of Mathematics and Science en_US

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