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Hamiltonian Formalism of Spin-Orbit Jahn-Teller and Pseudo-Jahn-Teller Problems in Trigonal and Tetragonal Symmetries

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dc.contributor.advisorZeng, Toby
dc.contributor.authorWang, Kun
dc.date.accessioned2020-11-13T13:56:22Z
dc.date.available2020-11-13T13:56:22Z
dc.date.copyright2020-07
dc.date.issued2020-11-13
dc.date.updated2020-11-13T13:56:21Z
dc.degree.disciplineChemistry
dc.degree.levelMaster's
dc.degree.nameMSc - Master of Science
dc.description.abstractA formalism for expansions of all bimodal spinorbit JahnTeller and pseudo-JahnTeller Hamiltonian operators in trigonal and tetragonal symmetries is presented. With the formalism, we can easily obtain expansion formulas of the Hamiltonian matrix elements in symmetry-adapted vibrational coordinates up to arbitrary order. The formalism is presented as a set of generic matrices and lookup tables, which are convenient to use even without understanding the derivation of the formalism. Three examples are used to demonstrate the correctness, completeness, and conciseness of the formalism. One of the examples is also used to demonstrate how to obtain expansion formulas in more than two vibrational modes by using the bimodal formalism. This work lays a foundation for deriving a unified formalism for spinorbit and non-spinorbit (pseudo-)JahnTeller Hamiltonians in general axial symmetries.
dc.identifier.urihttp://hdl.handle.net/10315/37955
dc.languageen
dc.rightsAuthor owns copyright, except where explicitly noted. Please contact the author directly with licensing requests.
dc.subjectChemistry
dc.subject.keywordsJahn–Teller effect
dc.subject.keywordsPseudo-Jahn–Teller effect
dc.subject.keywordsSpin-Orbit coupling
dc.subject.keywordsTrigonal & tetragonal symmetries
dc.subject.keywordsHamiltonian operators
dc.titleHamiltonian Formalism of Spin-Orbit Jahn-Teller and Pseudo-Jahn-Teller Problems in Trigonal and Tetragonal Symmetries
dc.typeElectronic Thesis or Dissertation

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