Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene
- 1 August 1997
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 91 (5) , 881-890
- https://doi.org/10.1080/002689797170987
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.Keywords
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