Calculation of nuclear quadrupole coupling constants in pyrazole and imidazole from ab initio wavefunctions

The nuclear quadrupole coupling constants and asymmetry parameters of ¹⁴N and ²H of pyrazole and imidazole have been computed from ab initio SCF wavefunctions of double-zeta quality. The results agree with the recent experimental values obtained from microwave studies and are much better than those of previous theoretical studies.