ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.460371
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