Title of article
Is the Lamb shift chemically significant?
Author/Authors
Dyall، نويسنده , , Kenneth G and Bauschlicher Jr.، نويسنده , , Charles W and Schwenke، نويسنده , , David W and Pyykkِ، نويسنده , , Pekka، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
4
From page
497
To page
500
Abstract
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 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.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1778461
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