Journal
CHEMICAL PHYSICS
Volume 356, Issue 1-3, Pages 236-242Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2008.10.037
Keywords
Dirac-Kohn-Sham method; Spin-spin coupling constants; Relativistic property calculations; Restricted magnetic balance; Relativistic effects
Funding
- European Commission through the EURATOM FP6 Integrated Project
- Slovak Grant Agencies APVV [0625-06, VVCE-0004-07]
- VEGA [2/6182/27]
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The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations. (C) 2008 Elsevier B.V. All rights reserved.
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