期刊
JOURNAL OF CHEMICAL PHYSICS
卷 146, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4979902
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资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada [RGPIN-2016-06276]
- Carleton University [186853]
A diabatization protocol that combines the recently developed model space diabatization scheme and a mean-field treatment for spin-orbit coupling is presented. The protocol is highly efficient and easy to use. Its robustness is demonstrated in the calculations of the diabatic spin-orbit matrix elements ofPH(3)(+), AsH3+, and SbH3+. It captures subtle geometry-dependence of the spin-orbit couplings and provides wave function information to explain the origin of the dependence. Published by AIP Publishing.
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