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Finite nucleus effects on relativistic energy correctionsThe effect of using a finite nucleus model in quantum-chemical calculations is examined. Relativistic corrections from the first order Foldy-Wouthuysen terms are affected indirectly by the change in wavefunction, but also directly as a result of revised expressions for the Darwin and spin-orbit terms due to the change in nuclear potential. A calculation for the Rn atom indicates that the mass-velocity and Darwin corrections are much more sensitive to the finite nucleus than the non-relativistic total energy, but that the total contribution for these two terms is quite stable provided the revised form of the Darwin term is used. The spin-orbit interaction is not greatly affected by the choice of nuclear model.
Document ID
19930053853
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Dyall, Kenneth G.
(Eloret Inst., Palo Alto; NASA, Ames Research Center Moffett Field, CA, United States)
Faegri, Knut, Jr.
(Oslo Univ. Norway)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Chemical Physics Letters
Volume: 201
Issue: 4-Jan
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
93A37850
Funding Number(s)
CONTRACT_GRANT: NCC2-552
Distribution Limits
Public
Copyright
Other

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