Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in trigonal and tetragonal symmetries

dc.contributor.authorWang, Kun
dc.contributor.authorZeng, Tao
dc.date.accessioned2020-04-17T19:53:33Z
dc.date.available2020-04-17T19:53:33Z
dc.date.issued2019-07-30
dc.description.abstractA formalism for expansions of all bimodal spin-orbit Jahn-Teller and pseudo-Jahn-Teller 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 spin-orbit and non-spin-orbit (pseudo-)Jahn-Teller Hamiltonians in general axial symmetries.en_US
dc.identifier.citationPhysical Chemistry Chemical Physics 21 (2019): 18939-18957.en_US
dc.identifier.urihttps://doi.org/10.1039/C9CP03584Ben_US
dc.identifier.urihttps://hdl.handle.net/10315/37191
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rights.articlehttps://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp03584b/en_US
dc.rights.journalhttps://pubs.rsc.org/en/journals/journalissues/cpen_US
dc.rights.publisherhttps://pubs.rsc.org/en_US
dc.titleHamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in trigonal and tetragonal symmetriesen_US
dc.typeArticleen_US

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