Benchmark calculations, nuclear magnetic

A. Benchmark Calculations and Absolute Nuclear Magnetic Shielding Constants... 

Restricted magnetically balanced basis has been applied by Malkin and co-workers for relativistic calculations of scalar nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework. Benchmark relativistic calculations have been carried out for the H-X and H-H couplings in the XH4 series where X = C, Si, Ge, Sn and Pb. One-bond couplings, X, in the gas-phase have been determined by Antusek et for CH4, /hc= 125.3 Hz, SiH4, /hsi = (-) 201.0 Hz, GeH4, /HOe = (-)96.7 Hz, and calculated theoretically. The calculations have been also performed for whose experimental value in SnH4 has been reported by Laaksonen and Wasylishen. ... 

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