Journal of Physical Chemistry A, Vol.104, No.31, 7165-7166, 2000
(4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data
EOM-CCSD calculations have been performed to evaluate the P-31-P-31 coupling constant ((4h)J(p-p)) across an N-H+-N hydrogen bond in a model system. Computed (4h)J(p-p) values were obtained as a function of distance and are in agreement with an experimentally measured value of the P-31-P-31 coupling constant across an N-H+-N hydrogen bond.