STUDY OF THE IMPORTANCE OF RELATIVISTIC, CORRELATION, AND RELAXATION EFFECTS ON IONIZATION-ENERGY OF ATOMS BY A RELATIVISTIC AND CORRELATEDLOCAL-DENSITY METHOD

Authors
VIJAYAKUMAR M GOPINATHAN MS
Citation
M. Vijayakumar et Ms. Gopinathan, STUDY OF THE IMPORTANCE OF RELATIVISTIC, CORRELATION, AND RELAXATION EFFECTS ON IONIZATION-ENERGY OF ATOMS BY A RELATIVISTIC AND CORRELATEDLOCAL-DENSITY METHOD, The Journal of chemical physics, 103(15), 1995, pp. 6576-6580
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
103
Issue
15
Year of publication
1995
Pages
6576 - 6580
Database
ISI
SICI code
0021-9606(1995)103:15<6576:SOTIOR>2.0.ZU;2-I
Abstract
The effect of relativistic corrections correlation, and relaxation on the ionization energy of inner and outer orbitals of light and heavy a toms has been studied using the ''fully'' correlated relativistic loca l density method-called the RC Xi method. The validity of Koopmans' th eorem is also discussed in this paper. (C) 1995 American Institute of Physics.