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Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional SurveyThe dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.
Document ID
20000102671
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Dyall, Kenneth G. (NASA Ames Research Center Moffett Field, CA United States)
Arnold, James
Date Acquired
September 7, 2013
Publication Date
January 1, 1999
Subject Category
Atomic And Molecular Physics
Funding Number(s)
CONTRACT_GRANT: NAS2-14031
PROJECT: RTOP 519-40-12
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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