Zerohyphen;Field Splitting. V Aromatic Nitrogen Heterocycles

摘要

Calculation of zerohyphen;field splittings inNhyphen;heterocyclic aromatic molecules involves consideration of unequal exponent zerohyphen;field splitting integrals and molecular symmetry. Five molecules are treated, and the variation ofDandEvalues with the choice of configuration interaction basis set is discussed, using pgr;hyphen;SCF molecular orbitals for the configuration interaction.