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The Scalar Relativistic Contribution to Ga-Halide Bond EnergiesThe one-electron Douglas Kroll (DK) and perturbation theory (+R) approaches are used to compute the scalar relativistic contribution to the atomization energies of GaFn. These results are compared with the previous GaCln results. While the +R and DK results agree well for the GaCln atom nation energies, they differ for GaFn. The present work suggests that the DK approach is more accurate than the +R approach. In addition, the DK approach is less sensitive to the choice of basis set. The computed atomization energies of GaF2 and GaF3 are smaller than the somewhat uncertain experiments. It is suggested that additional calibration calculations for the scalar relativistic effects in GaF2 and GaF3 would be valuable.
Document ID
20020074609
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1998
Subject Category
Atomic And Molecular Physics
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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