A method is presented for calculating the electric field gradient (EFG) at the nuclei in diatomic molecules from fully numerical wavefunctions. The method is tested on Hartree-Fock-Slater (HFS) wavefunctions. Benchmarks are given for LiH, BH, FH, NaH, AlH and ClH.
No takes yet. Share an insight, caveat, or question.
Sundholm et al. (1985) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: