CH bond dipole
- 1 January 1980
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 76, 172-176
- https://doi.org/10.1039/f29807600172
Abstract
The effect of choice of basis set, variation of geometry and constancy of the CH bond dipole calculated from localized orbitals is discussed. Although there is still a difficulty in reconciling the calculated µ(C+H–)≈ 1.7 D† with that generally used [µ(C–H+)≈ 0.4 D], the results show that the calculated bond dipole is moderately constant with underlying trends, almost independent of choice of basis set and insensitive to changes in molecular geometry.Keywords
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