Calculations of some 1J(SiC) and 1J(SiF) values
- 1 December 1982
- journal article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 20 (4) , 225-228
- https://doi.org/10.1002/mrc.1270200407
Abstract
Some calculations of 1J(SiC) and 1J(SiF) are performed by self‐consistent perturbation theory employing standard INDO parameters. 1J(SiC) is dominated by the contact interaction, whereas the opposite sign for 1J(SiF) is due to a large orbital interaction. The 1J(SiC) data are satisfactorily reproduced by calculations employing an sp basis set, whereas the inclusion of silicon 3d orbitals provides a more reasonable account of 1J(SiF).Keywords
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