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Heats of Formation for CF(sub n) (n = 1 - 4), CF(sup +, sub n) (n = 1 - 4), and CF(sup -, sub n) (n = 1 - 3)Accurate heats of formation are computed for CF(sub n) (n = 1 - 4), CF(sup +, sub n) (n = 1 - 4), and CF(sup -, sub n) (n = 1 - 3). The geometries and vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Basis set limit values are obtained by extrapolation. In those cases where the CCSD(T) calculations become prohibitively large, the basis set extrapolation is performed at the MP2 level. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300 to 4000 K and fit to a polynomial.
Document ID
20020069118
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Ricca, Alessandra
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James
Date Acquired
August 20, 2013
Publication Date
January 1, 1998
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
CONTRACT_GRANT: NAS2-14031
Distribution Limits
Public
Copyright
Other

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