Abstract
13CīøH nuclear spin coupling and 13C shielding constants of CH 4, C 2H 6, C 2H 4, C 2H 2 are calculated by means of the second-order perturbation theory and MO LCAO wavefunctions. The aim of this paper is to test the ability of the recently proposed virtual orbitals to accelerte the convergence of the sum over states, compared to the calculation with canonical MO's. The 13CīøH nuclear spin coupling constants show a significant improvement, the changes of the 13C shielding are insignificant.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call