T. Enevoldsen et al., Relativistic four-component calculations of indirect nuclear spin-spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)(3)H, J CHEM PHYS, 112(8), 2000, pp. 3493-3498
Relativistic four-component random phase approximation (RPA) calculations o
f indirect nuclear spin-spin coupling constants in MH4 (M=C, Si, Ge, Sn, Pb
) and Pb(CH3)(3)H are presented. The need for tight s-functions also in rel
ativistic four-component calculations is verified and explained, and the ef
fect of omission of (SS-LL) and (SS-SS) two-electron integrals is investiga
ted. Already in GeH4 we see a relativistic increase in the coupling constan
t by 12%, and for PbH4 the effect is a 156% increase for the one-bond coupl
ing. Large relativistic effects are also computed for the two-bonds couplin
gs. We find that the relativistic effects on the one-bond couplings are mai
nly due to scalar relativistic factors rather than spin-orbit corrections.
(C) 2000 American Institute of Physics. [S0021-9606(00)30408-1].