Calculation of nuclear magnetic shieldings. VIII. Gauge invariant many-body perturbation method
- 1 February 1992
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (3) , 2039-2043
- https://doi.org/10.1063/1.462107
Abstract
The calculation of nuclear magnetic shieldings σ was performed for four first‐row hydrides, i.e., HF, H2O, NH3, and CH4 using the finite‐field many‐body perturbation theory through second order in the electron correlation correction with London’s gauge invariant atomic orbitals. The calculated isotropic shieldings σ̄ for the heavy atoms were larger than the experimental values. The rotational and vibrational correction for the σ̄ of the F atom in HF at 300 K was estimated to be −4.0 ppm.Keywords
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