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Accurate D0 Values for SiF and SiF+Highly accurate D0 values are determined for SiF and SiF+ using the CCSD(T) approach in conjunction with basis set extrapolation. The results include the effect of spin-orbit coupling and core-valence correlation. Our best DO estimates for SiF and SiF+ are 141.5 and 159.7 kcal/mol, respectively, which we estimate to have an uncertainty of +/- 1.0 kcal/mol. For SiF, the value is significantly larger than the older experiments and only slightly larger than the most recent experiment. Our value is slightly larger than previous calculations. For SiF+ our best estimate is in good agreement with previous calculations and slightly smaller than the experimental value.
Document ID
20020048137
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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