KINETIC-ENERGY ANALYSIS OF ATOMIC MULTIPLETS .2. S(M)D(N) CONFIGURATIONS

Citation
T. Koga et al., KINETIC-ENERGY ANALYSIS OF ATOMIC MULTIPLETS .2. S(M)D(N) CONFIGURATIONS, Canadian journal of chemistry, 74(6), 1996, pp. 775-780
Citations number
5
Categorie Soggetti
Chemistry
ISSN journal
00084042
Volume
74
Issue
6
Year of publication
1996
Pages
775 - 780
Database
ISI
SICI code
0008-4042(1996)74:6<775:KAOAM.>2.0.ZU;2-W
Abstract
A kinetic energy analysis of total energy differences in 822 atomic mu ltiplets arising from s(m)d(m) (m = 0,1,2; n = 2-8) electronic configu rations is performed within the nonrelativistic, restricted Hartree-Fo ck framework. For the 444 multiplets arising from the a(m) and s(2)d(m ) configurations of 27 atoms in groups 2-10, a very good linear correl ation between the total energy difference and the kinetic energy diffe rence of the outermost d-electrons is demonstrated. For the 378 multip lets arising from the sd(m) configuration, on the other hand, a good l inear correlation is obtained provided that the multiplets are classif ied into groups based on spin multiplicity.