Core ionization energies of atoms and ions calculated using the generalized Sturmian method

Authors
Citation
J. Avery et R. Shim, Core ionization energies of atoms and ions calculated using the generalized Sturmian method, INT J QUANT, 79(1), 2000, pp. 1-7
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
79
Issue
1
Year of publication
2000
Pages
1 - 7
Database
ISI
SICI code
0020-7608(20000715)79:1<1:CIEOAA>2.0.ZU;2-O
Abstract
The generalized Sturmian method for solving the many-electron Schrodinger e quation is reviewed. The method is illustrated with calculations of the cor e ionization energies of a series of atoms and ions. It is shown that when the "basis potential" is chosen to be the actual attractive potential of th e nuclei in the system being studied, convergence is rapid, and a correlate d solution can be obtained without the use of the self-consistent field app roximation. Furthermore, when many-electron basis functions of this type ar e used, the kinetic energy term disappears from the secular equation, the n uclear attraction potential is diagonal, and the Slater exponents of the ba sis functions are automatically optimized. (C) 2000 John Wiley & Sons, Inc.