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An Accurate D0 value for SiFA highly accurate D0 value is determined for SiF using the CCSD(T) approach in conjunction with basis set extrapolation. The result includes the effect of spin-orbit coupling and core-valence correlation. Our best estimate for D0 is 141.3 kcal/mol, which we estimate to have an uncertainty of 0.5 kcal/mol and must be accurate to 1.0 kcal/mol. This value is significantly larger than experiment and slightly larger than previous calculations.
Document ID
20020048637
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)
Ricca, Alessandra (NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1997
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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