Calculation of nuclear magnetic shieldings. VIII. Gauge invariant manyhyphen;body perturbation method

摘要

The calculation of nuclear magnetic shieldings sgr; was performed for four firsthyphen;row hydrides, i.e., HF, H2O, NH3, and CH4using the finitehyphen;field manyhyphen;body perturbation theory through second order in the electron correlation correction with Londonrsquo;s gauge invariant atomic orbitals. The calculated isotropic shieldings sgr;macr; for the heavy atoms were larger than the experimental values. The rotational and vibrational correction for the sgr;macr; of the F atom in HF at 300 K was estimated to be minus;4.0 ppm.