Perturbational calculations of parity-violating effects in nuclear-magnetic-resonance parameters.
We investigate the effects of the parity-violating electroweak interaction in the spectral parameters of nuclear magnetic resonance. Perturbational theory of parity-violating effects in the nuclear magnetic shielding is presented to the order of G(F)alpha, and in the indirect spin-spin coupling, to the order of G(F)alpha3. These leading-order parity-violating corrections are evaluated using analytical linear-response theory methods based on Hartree-Fock and density-functional theory reference states. Parity-violating contributions to spin-spin couplings are evaluated for the first time at the first-principles level. Calculations are carried out for two chiral halomethanes, bromochlorofluoromethane and bromofluoroiodomethane.
Weijo
Ville
V
Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki, Finland.
Manninen
Pekka
P
Vaara
Juha
J