Spin-spin coupling constants of CO and N2

Abstract

We have used the second order polarization propagator method to calculate the indirect nuclear spin-spin coupling constants of 13C- 17O and 14N-15N. We have calculated all coupling terms and the vibrationally averaged results are for CO:JFC = 7.93 Hz, JSD = -3.99 Hz, JPSO = 14.95 Hz, J DSO = 0.10 Hz, Jtotal (CO) = 18.99 Hz and for N 2:JFC = 0.82 Hz, JSD = -1.57 Hz, J PSO = 3.32 Hz, JDSO = 0.03 Hz, and Jtotal (N2) = 2.60 Hz. Recent measurements of the two coupling constants gave 1J(13C,17O) = 16.4 ± 0.1 Hz and 1J(14N,15N) = 1.8 ± 0.6 Hz. © 1987 American Institute of Physics.