LOCALIZED ORBITALS FOR POLYATOMIC MOLECULES .I. TRANSFERABILITY OF C-H BOND IN SATURATED MOLECULES

The concept of a transferable C-H bond orbital is investigated by applying the Edmiston-Ruedenberg localization criteria to ab inilio 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.