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dc.contributor.authorZeng, Tao
dc.contributor.authorHickman, Riley J.
dc.contributor.authorLang, Robert
dc.date.accessioned2020-04-03T19:32:09Z
dc.date.available2020-04-03T19:32:09Z
dc.date.issued2018
dc.identifier.citationR. J. Hickman, R. A. Lang, and T. Zeng. “General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond.” Physical Chemistry Chemical Physics 2018, 20, 12312-12322en_US
dc.identifier.urihttps://doi.org/10.1039/C8CP01394Ben_US
dc.identifier.urihttps://yorkspace.library.yorku.ca/xmlui/handle/10315/37169
dc.description.abstractWe derive general expansion formulas in vibrational coordinates for all bimodal Jahn–Teller and pseudo-Jahn–Teller Hamiltonians in tetragonal symmetry. Symmetry information of all the vibronic Hamiltonian matrix elements is fully carried by up to only 4 eigenvalues of symmetry operators. This problem-to-eigenvalue reduction enables us to handle thousands of vibronic problems in one work. The derived bimodal formulas can be easily extended to cover problems with one or more than two vibrational modes. They lay a solid foundation for future vibronic coupling studies of tetragonal systems. More importantly, the efficient derivation can be applied to handle (pseudo-)Jahn–Teller Hamiltonians for all problems with one principal symmetry axis.en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.titleGeneral formalism for vibronic Hamiltonians in tetragonal symmetry and beyonden_US
dc.typeArticleen_US
dc.rights.articlehttps://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01394b/unauth#!divAbstracten_US


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