A diabatization protocol that includes spin-orbit coupling

dc.contributor.authorZeng, Tao
dc.date.accessioned2020-04-03T14:29:53Z
dc.date.available2020-04-03T14:29:53Z
dc.date.issued2017
dc.description.abstractA diabatization protocol that combines the recently developed model space diabatization scheme and a mean- eld treatment for spin-orbit coupling is presented. The protocol is highly e cient and easy to use. Its robustness is demonstrated in the calculations of the diabatic spin-orbit matrix elements of PH+ 3 , AsH+3 , and SbH+3 . It captures subtle geometry-dependence of the spin-orbit couplings and provides wave function information to explain the origin of the dependence.en_US
dc.identifier.citationZeng, Tao. “A Diabatization Protocol That Includes Spin-Orbit Coupling.” The Journal of Chemical Physics 146.14 (2017): 144103.en_US
dc.identifier.urihttps://doi.org/10.1063/1.4979902en_US
dc.identifier.urihttps://hdl.handle.net/10315/37162
dc.language.isoenen_US
dc.publisherAIP Publishingen_US
dc.rights.articlehttps://aip.scitation.org/doi/full/10.1063/1.4979902en_US
dc.titleA diabatization protocol that includes spin-orbit couplingen_US
dc.typeArticleen_US

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