科研之友
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摘要
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.
- 出版日期2017-4-14
