Radial behavior of the average local ionization energies of atoms

Journal Article · Fri Nov 01 00:00:00 EST 1991 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.461539· OSTI ID:5221020

Politzer, P; Murray, J S; Grice, M E; Brinck, T; Ranganathan, S ^[1]

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1. Department of Chemistry, University of New Orleans, New Orleans, Louisiana (USA)

The radial behavior of the average local ionization energy {ital {bar I}}({bold r}) has been investigated for the atoms He--Kr, using {ital ab} {ital initio} Hartree--Fock atomic wave functions. {ital {bar I}}({bold r}) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between electronic shells. There is a good inverse correlation between polarizability and the ionization energy in the outermost region of the atom, suggesting that {ital {bar I}}({bold r}) may be a meaningful measure of local polarizabilities in atoms and molecules.

• OSTI ID: 5221020
• Journal Information: Journal of Chemical Physics; (United States), Vol. 95:9; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ARGON
IONIZATION POTENTIAL
HELIUM
KRYPTON
NEON
ATOMS
HARTREE-FOCK METHOD
POLARIZABILITY
WAVE FUNCTIONS
ELECTRICAL PROPERTIES
ELEMENTS
FLUIDS
FUNCTIONS
GASES
NONMETALS
PHYSICAL PROPERTIES
RARE GASES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory