Abstract
The spin-Hamiltonian parameters that characterize the high-resolution NMR spectrum of C2H3F (i.e., the full set of six nuclear shielding constants and 15 indirect nuclear spin-spin coupling constants) have been calculated using multiconfigurational self-consistent field (MCSCF) wavefunctions. The dependence of the parameters on the basis set and on the correlation treatment is investigated. Although convergence is difficult to achieve, for most parameters a systematic improvement is found with extension of the atomic orbital basis and the MCSCF configuration space. All the final results are in satisfactory agreement with available experimental data.
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