Localized Orbitals for Polyatomic Molecules. I. The Transferability of the C–H Bond in Saturated Molecules

Abstract

The concept of a transferable C–H bond orbital is investigated by applying the Edmiston–Ruedenberg localization criteria to ab initio SCF wavefunctions for methane, ethane, and methanol. The resulting C–H bond orbital is found to be practically identical in all of these molecules, including several conformations. A contour plot and a number of expectation values are given for the C–H bond orbital.