Large long-range indirect nuclear spin coupling constants are of great interest for quantum computers. But they are rarely observed and are usually considered very small, unless the coupled nuclear spins are proximate in ...

The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...

This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining ...

In this work it was sought to explore the versatility of germinal spin–spin coupling constants, ²JxySSCCs, as probes for stereochemical studies. A set of compounds, where their experimental ²JxySSCCs through the X–C–Y ...

The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...

Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...

After the pioneering studies on spinor Bose-Einstein condensate (BEC) and after the realization of spin-orbit (SO) coupling in a spinor BEC of 87Rb and 23Na atoms, it is now realized that an SO-coupled BEC may reveal new ...

The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, has been ...

Relativistic and nonrelativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide, and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), to investigate the consequences of ...