ISSN:
0040-5744
Keywords:
Key words: Kinetic energy
;
atomic multiplets
;
fm configurations
;
Hartree
;
Fock approximation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. A kinetic energy analysis of total energy differences in atomic multiplets arising from f m (m=2–12) electronic configurations is performed within the nonrelativistic restricted Hartree–Fock framework. For these 1290 multiplets of 22 lanthanoid (Ce to Er) and actinoid (Th to Fm) atoms, a very good linear correlation between the total energy difference and the kinetic energy difference of the outermost f-electrons is found. The present results, together with our previous ones for the multiplets arising from s m p n (m=1, 2; n=2–4) and s m d n (m=0–2; n=2–8) electronic configurations, demonstrate that the kinetic energy difference of electrons in open subshells is an excellent predictor of total energy differences among atomic multiplet states.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113349
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