A density functional calculation of Ar++(3s(2)3p(3)nl) satellite states

Citation
Ak. Vikas,"roy et Bm. Deb, A density functional calculation of Ar++(3s(2)3p(3)nl) satellite states, I J CHEM A, 39(1-3), 2000, pp. 32-39
Citations number
53
Categorie Soggetti
Chemistry
Journal title
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
ISSN journal
03764710 → ACNP
Volume
39
Issue
1-3
Year of publication
2000
Pages
32 - 39
Database
ISI
SICI code
0376-4710(200001/03)39:1-3<32:ADFCOA>2.0.ZU;2-G
Abstract
The correlation states (satellites) of atoms, particularly of charged ions, are difficult to compute accurately. In this work, we present and discuss the results of Ar++(3s(2)3p(3)nl) satellite states, calculated by employing a simple density-functional formalism within a single determinantal approa ch along with Slater's sum rule. A Kohn-Sham-type differential equation is solved numerically by employing the work-function-based potential of Harbol a and Sahni for exchange while for correlation, the effects of two differen t correlation energy functionals (local Wigner and nonlocal Lee-Yang-Parr) have been studied. In some cases, Lee-Yang-Parr functional gives better res ults, while for others Wigner functional turns out to be better. About fort y states are reported for the first time.