ISSN:
1434-6079
Keywords:
31.20
;
36.40
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract The core-valence correlation potential has been derived for Na and K employing atomic calculations which make use of the density functional formula worked out by Lee, Yang and Parr based on Colle-Salvetti approach. The numerical potential is fitted with a small number of Gaussians leading to a very simple expression for an one-electron corevalence correlation operatorŴ cv . The core-valence correlation corrections can be computed by applyingŴ cv on a quite general class of wavefunctions. Applications of theŴ cv operator within the framework of valence-electron-only calculations using effective Hamiltonians are presented for Na and K atoms, for Na2, K2, NaK and their cations. Almost all the corrections calculated for the physical properties due to the core-valence correlation lead to results which are in good agreement with those obtained from much more sophisticated treatments and experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01398902
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