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Intershell nl 4 f electron correlation effects
Author(s) -
Jankowski K.,
Malinowski P.,
Sokołowski A.
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340309
Subject(s) - atomic physics , atom (system on chip) , ground state , physics , order (exchange) , electron , electronic correlation , energy (signal processing) , wave function , chemistry , quantum mechanics , finance , computer science , economics , embedded system
The pair correlation energies for some nl 4 f pairs of the ground state of the Yb atom are calculated for the first time. The partial wave ( PW ) increments to the second‐order pair energies are generated using numerical first‐order radial pair functions obtained as the solution of two‐dimensional differential equations. The analysis of the PW s contributions shows the dominant role of the df , fg , and gh PW s for the 4 d 4 f pair, of the pf and dg PW s for the 4 p 4 f and 5 p 4 f pairs, and of the sf and pg PW s for the 4 s 4 f , 5 s 4 f , and 6 s 4 f pairs. A discussion of the similarities and differences of the structure of the correlation energy found in this paper with those calculated earlier for smaller atoms is given.