Dynamically corrected ab initio minimum geometries and NMR chemical shifts for H bonded systems

Anharmonic potential energy surfaces for the coordinates r A H and r A B in the A H B H bonds H O HOHF and HOHOH have been calculated ab initio In addition NMR nuclear shielding surfaces for the atoms A and B were calculated The nuclear configuration interaction CI method was applied to achieve anharmonic vibrational states These are the bases for the vibrationally averaged distances r A H and r A D as well as r A B H and r A B D and dynamically corrected NMR chemical shifts Changes of interatomic distances and chemical shifts upon deuteration are presented and discussed The maximum dynamical corrections are 0 09 A for the OH distance in HOHOH and 9 ppm for F in HOHF The maximum deuteration effects are 0 018 A for the OH distance and 3 ppm for the F NMR chemical shift in HOHF