Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have