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General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve A-type states and a-type vibrations

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dc.contributor.authorLang, Robert
dc.contributor.authorJapahuge, Achini
dc.contributor.authorZeng, Tao
dc.date.accessioned2020-04-17T21:15:18Z
dc.date.available2020-04-17T21:15:18Z
dc.date.issued2018-11-14
dc.description.abstractIn this work, we derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve A-type states and a-type vibrations. The root-branch approach and modularized approach enable us to derive vibronic Hamiltonians including up to two vibrational modes for 5 problems in T symmetry and 92 problems in Td symmetry within one paper. These formulas can be easily adapted to problems of Th, O, and Oh symmetries. Finishing this work, we have derived general vibronic Hamiltonians for all unimodal and bimodal Jahn-Teller and pseudo-Jahn-Teller problems of cubic group systems. These bimodal formulas can be extended to cover problems that involve more than two modes.en_US
dc.identifier.citationChemical Physics 515 (2018): 36-45.en_US
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2018.08.028en_US
dc.identifier.urihttps://hdl.handle.net/10315/37199
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.rights.articlehttps://www.sciencedirect.com/science/article/abs/pii/S0301010418300909en_US
dc.rights.journalhttps://www.sciencedirect.com/journal/chemical-physicsen_US
dc.rights.publisherhttps://www.elsevier.com/en_US
dc.subjectVibronic couplingen_US
dc.subjectJahn-Telleren_US
dc.subjectPseudo-Jahn-Telleren_US
dc.subjectTetrahedralen_US
dc.subjectOctahedralen_US
dc.subjectHamiltonian formalismen_US
dc.titleGeneral formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve A-type states and a-type vibrationsen_US
dc.typeArticleen_US

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