A diabatization protocol that includes spin-orbit coupling
| dc.contributor.author | Zeng, Tao | |
| dc.date.accessioned | 2020-04-03T14:29:53Z | |
| dc.date.available | 2020-04-03T14:29:53Z | |
| dc.date.issued | 2017 | |
| dc.description.abstract | A 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.citation | Zeng, Tao. “A Diabatization Protocol That Includes Spin-Orbit Coupling.” The Journal of Chemical Physics 146.14 (2017): 144103. | en_US |
| dc.identifier.uri | https://doi.org/10.1063/1.4979902 | en_US |
| dc.identifier.uri | https://hdl.handle.net/10315/37162 | |
| dc.language.iso | en | en_US |
| dc.publisher | AIP Publishing | en_US |
| dc.rights.article | https://aip.scitation.org/doi/full/10.1063/1.4979902 | en_US |
| dc.title | A diabatization protocol that includes spin-orbit coupling | en_US |
| dc.type | Article | en_US |