Calculation of the nuclear spin–spin coupling constants. VI. Many-body perturbation theoretic calculation of electron correlation effect
- 1 January 1991
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (1), 533-536
- https://doi.org/10.1063/1.460371
Abstract
The Fermi‐contact contributions to the nuclear spin–spin coupling constants are computed for four first‐row hydrides, i.e., HF, H2O, NH3, and CH4 using the finite perturbation many‐body perturbation theory (FP‐MBPT) through the second order in the electron correlation correction. The calculated values of JXH (X=O,N,C) yield reasonable results, but the calculation for JFH and the geminal JHH (in H2O, NH3, and CH4) presents too large values.Keywords
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