Spin rotation constants for H(a) and X(b) nuclei in the HX series. Open circles: experimental values; dotted lines with triangles: 4-c RPA relativistic calculations; and dashed line with filled circles: non-relativistic RPA calculations.
Comparison between RPA relativistic effects (solid line with open circles) and SOPPA-CCSD non-relativistic correlation effects (dashed line with filled circles) for the spin rotation constants M X in the HX series.
Relativistic RPA values of spin-rotation constants M N (in kHz) for HX molecules (X=F,Cl,Br,I). Third column corresponds to the nuclear contribution, while column M rl is the calculation of the linear response Eq. (13) . The e-e and e-p contributions of L and S operators are also shown.
Correlation effects on the NR values of M X and M H in HX (X=H,F,Cl,Br,I). Values in kHz.
Comparison of relativistic RPA corrections, LRESC (Eq. (21) ) corrections and SO corrections to the spin-rotation constants M N for HX molecules (X=F,Cl,Br,I).
HX Non-relativistic RPA , relativistic correction Δ R M N , correlation effects , “best estimate” and experimental values of the SR tensors in HX (in kHz).
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