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Is the Lamb shift chemically significant?The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.
Document ID
20010107730
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Dyall, Kenneth G.
(Eloret Corp. Sunnyvale, CA United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA United States)
Pyykko, Pekka
(Helsinki Univ. Helsinki, Finland)
Arnold, James
Date Acquired
August 20, 2013
Publication Date
January 1, 2001
Subject Category
Life Sciences (General)
Funding Number(s)
PROJECT: RTOP 519-40-12
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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