Calculation of the NMR Spin Coupling Constant in HD
1968; American Institute of Physics; Volume: 49; Issue: 12 Linguagem: Inglês
10.1063/1.1670070
ISSN1520-9032
Autores Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoThe NMR spin coupling constant in HD is calculated by a perturbation-variation procedure using basis sets ranging from 2 to 12 functions. The simplicity of the HD molecule makes it possible for the coupling constant to be calculated exactly within a given basis set. It is thus possible to determine the effect on the coupling constant not only of extension of the size of the basis set but also of the inclusion of configuration interaction. Finally, the coupling constant is calculated using very accurate ground-state wavefunctions, and the values obtained are compared with the results of the earlier 2 to 12 basis function calculations. It is found that the main contribution to the coupling comes from the Fermi contact interaction. A value of 54.06 cps is obtained for the coupling constant. The experimental value is 42.7 ± 0.5 cps.
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