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Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

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dc.contributor.author Staroverov, Viktor N. en_US
dc.date.accessioned 2009-05-19T17:38:51Z
dc.date.available 2009-05-19T17:38:51Z
dc.date.issued 1997-05-19T17:38:51Z
dc.identifier.uri http://hdl.handle.net/10464/1172
dc.description.abstract All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature. en_US
dc.language.iso eng en_US
dc.publisher Brock University en_US
dc.subject Valence (Theoretical chemistry) en_US
dc.subject Atomic structure. en_US
dc.subject Monte Carlo method. en_US
dc.title Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions / en_US
dc.type Electronic Thesis or Dissertation en_US
dc.degree.name M.Sc. Chemistry en_US
dc.degree.level Masters en_US
dc.contributor.department Department of Chemistry en_US
dc.degree.discipline Faculty of Mathematics and Science en_US


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