SCF MO CI Studies of Contact Nuclear Spinndash;Spin Coupling. I Pihyphen;Electron Coupling between Protons

摘要

A theoretical study ofpgr;hyphen;electron coupling between protons is presented in terms of the nuclear spinndash;spin coupling formalism which uses the generalized product approximation with intergroup configuration interaction. Calculations are performed for several unsaturated and aromatic hydrocarbons in which thepgr;hyphen;electron systems are described by selfhyphen;consistenthyphen;field molecularhyphen;orbital (SCF MO) wavefunctions in the variablehyphen;bgr;modification of the Pariserndash;Parrndash;Pople method. Coupling constant results are found to be quite sensitive to the inclusion of configuration interaction (CI) in the triplet manifold of thepgr;hyphen;electron system. Calculated values are compared with the experimental results.