Relativitic spin-orbit configuration interaction study of the electronic spectrum of PbO

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dc.contributor.advisorErmler, Walter C.
dc.contributor.authorRamirez, Gerardo A.
dc.contributor.committeeMemberBach, Stephan
dc.contributor.committeeMemberSadeghi, Raymond
dc.date.accessioned2024-02-12T19:52:32Z
dc.date.available2024-02-12T19:52:32Z
dc.date.issued2013
dc.descriptionThis item is available only to currently enrolled UTSA students, faculty or staff. To download, navigate to Log In in the top right-hand corner of this screen, then select Log in with my UTSA ID.
dc.description.abstractPotential energy curves for the valence electronic states of PbO are calculated using Ab initio relativistic quantum mechanical configuration interaction calculations. These calculations incorporate relativistic effective core potentials into a spin-orbit coupling configuration interaction procedure. The spin-orbit configuration interaction (SOCI) wavefunctions generated are defined in intermediate angular momentum coupling, which is between pure Lambda-S coupling and pure o-o coupling. The importance of including spin-orbit coupling is shown by comparison to calculations that do not take this interaction into account. Calculations of molecular properties including spectroscopic constants, dipole moments and transition intensities are reported. This paper will focus on potential energies around re (3.6 to 4.6 bohr).
dc.description.departmentChemistry
dc.format.extent104 pages
dc.format.mimetypeapplication/pdf
dc.identifier.isbn9781303392443
dc.identifier.urihttps://hdl.handle.net/20.500.12588/5222
dc.languageen
dc.subject.classificationChemistry
dc.subject.classificationMechanics
dc.titleRelativitic spin-orbit configuration interaction study of the electronic spectrum of PbO
dc.typeThesis
dc.type.dcmiText
dcterms.accessRightspq_closed
thesis.degree.departmentChemistry
thesis.degree.grantorUniversity of Texas at San Antonio
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

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