MNDO REFINEMENT OF THE TOWNES-DAILEY THEORY - CALCULATION OF NQR FREQUENCIES OF CHLORO-CONTAINING COMPOUNDS

Corrections accounting for the effect of the differences in p-electron energies on the electric field gradient are suggested and justified i n the framework of Townes-Dailey theory. MNDO calculations of 31 chlor o-containing molecules with full geometry optimization were used to ev aluate the Cl-35 NQR frequencies. The correlational relationships betw een experimental and calculated NQR frequencies are compared.