CH bond dipole

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.