Influence of chemical substitution on carbon 1s electrons
- 1 May 1970
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 18 (5) , 607-612
- https://doi.org/10.1080/00268977000100671
Abstract
Inner-electron energies have been calculated for several ionic states of an isolated carbon atom, and for its neutral valence state. Both ‘sudden’ and ‘adiabatic’ approximations have been applied within the monocentric model in order to obtain 1s-electron ionization potentials. These results are used in conjunction with recent LCAO-MO-SCF computations by Allen and Ha to estimate net charges on the carbon atoms in the series CH4-n F n . A linear relationship is found between the ionization potential and net charge, and also between the ionization potential and number of fluorine atoms. Total molecular dipole moments calculated from these net charges are surprisingly good, much better than when a Mulliken population analysis estimate is made.Keywords
This publication has 12 references indexed in Scilit:
- Ab initio studies of the electronic structures of BH3 BH2F, BHF2 and BF3Journal of the American Chemical Society, 1970
- Dipole moments, atomic charges, and carbon inner-shell binding energies of the fluorinated methanesJournal of the American Chemical Society, 1970
- Inner electron binding energy in atoms and ionsChemical Physics Letters, 1969
- Ionization energies in methane and ethane measured by means of ESCAChemical Physics Letters, 1968
- Inner-electron binding energy and chemical bonding in sulphurMolecular Physics, 1968
- Atomic Readjustment to an Inner-Shell Vacancy: ManganeseX-Ray Emission Spectra from an-Capture Source and from the Bulk MetalPhysical Review B, 1967
- Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like IonsPhysical Review B, 1965
- The K? transition in compounds of sulphurMolecular Physics, 1963
- The dipole moment of the C—H bondTransactions of the Faraday Society, 1942
- On the Theory of the Structure of CH4 and Related Molecules: Part IIIThe Journal of Chemical Physics, 1934