Abstract
It is shown that diamagnetic shielding σd and diamagnetic susceptibility χd provide necessary but not sufficient conditions which approximate molecular wavefunctions should satisfy. Hence they represent minimal requirements for acceptable qualitative description of electrons in molecules. Some current semiempirical methods are examined by using σd and χd tests. It appears that the MINDO/3 and MNDO schemes do not perform well for N, O and F atoms. The origin of discrepancies in the calculated σd values lies in the use of inadequate orbital screening constants ξ. The role of other one-electron properties in improved parametrization of the semiempirical procedures is briefly discussed.
Sign-in/Register to access full text options 
Free) 
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
