期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 26, 页码 5660-5672出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b03979
关键词
-
资金
- DFG [KA1187/13-2]
- Polish Ministry of Science and Higher Education [1317/1/MOB/IV/2015/0]
A two-component quasirelativistic density functional theory implementation of the computation of hyperfine and g-tensors at exact two-component (X2C) and Douglas-Kroll-Hess method (DKH) levels in the Turbo-mole code is reported and tested for a series of smaller 3d(1), 4d(1), and 5d(1) complexes, as well as for some larger 5d(7) Ir and Pt systems in comparison with earlier four-component matrix-Dirac-Kohn-Sham results. A main emphasis is placed on efficient approximations to the two-electron spin-orbit contributions, comparing an existing implementation of two variants of Boettger's scaled nuclear spin-orbit (SNSO) approximation in the code with a newly implemented atomic mean-field spin-orbit (AMFSO) approximation. The different variants perform overall comparably well with the four-component data. The AMFSO approximation has the added advantage of being able to include the spin-other-orbit contributions arising from the Gaunt term of relativistic electron-electron interactions. These are of comparably larger importance for the 3d complexes than for their heavier homologues. The excellent agreement between X2C and four-component electron paramagnetic resonance parameter results provides the opportunity to treat large systems efficiently and accurately with the computationally more expedient two-component quasirelativistic methodology.
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