CALCULATION OF CONTRIBUTIONS OF ONE-ELECTRON AND 2-ELECTRON SPIN-ORBIT-COUPLING TERMS TO THE PARITY-VIOLATING ENERGY SHIFTS FOR AMINO-ACIDSAND HELICAL ALKANES

Rigorous calculations were performed for spin-orbit coupling terms of the Breit-Pauli Hamiltonian in the calculation of the parity-violating energy shifts E-pv using the sum-over-state perturbation theory, and the role of one-electron and two-electron spin-orbit coupling terms wa s examined. Calculations on amino acids and helical n-alkanes have sug gested that inclusion of one-center terms both of one-and two-electron spin couplings is sufficient to estimate the E-pv values quantitative ly. (C) 1998 American Institute of Physics.