Core Electron Energies, Infrared Intensities, and Atomic Charges

摘要

Carbon is electron binding energies determined by X-ray photoelectron spectroscopy and mean dipole moment derivatives obtained from experimental infrared intensities are shown to be related through the simple potential mode proposed by Siegbahn and collaborators. The sp carbon atoms in 13 halomethanes, 2 ethanes, 3 methylacetylenes, cyclopropane, and ethylene oxide have 1s energies, which, after correction for electrostatic potentials from neighboring atoms, are linearly related to the carbon mean dipole moment derivatives, presenting a slope of 15.50+ -0.29 eV/e.