Use of core electron binding energies for the comparison of valence-shell ionization potentials and the quantification of the bonding and antibonding character of molecular orbitals

Journal Article · Thu Dec 10 04:00:00 EST 1981 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150625a017· OSTI ID:5739289

Jolly, W L

A localized-orbital ionization potential (LOIP) is defined as the ionization potential that an atomic orbital would have if it were in a hypothetical nonbonding state and were localized on a particular atom in a molecule. The LOIP includes the entire molecular potential at the atom and the electronic relaxation energy associated with the creation of a positive charge on the atom. It is shown that differences in core electron binding energy between compounds of the same element are proportional to the corresponding difference in LOIP. Thus, it is possible to measure quantitatively the relative bonding or antibonding character of actual molecular orbitals, relative to hypothetical nonbonding atomic orbitals, by using experimental valence and core ionization potentials.

• Research Organization: Lawrence Berkeley Lab., CA
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5739289
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 85:25; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
CHEMICAL BONDS
DATA
DATA COMPILATION
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY
FERMIONS
FLUORINE
HALOGENS
INFORMATION
IONIZATION POTENTIAL
LEPTONS
NITROGEN
NONMETALS
NUMERICAL DATA
OXYGEN
VALENCE