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The Dissociation Energies of CH4 and C2H2 RevisitedThe bond dissociation energies of CH4 and C2H2 and their fragments are investigated using basis set extrapolations and high levels of correlation. The computed bond dissociation energies (D(sub e)) are accurate to within 0.2 kcal/mol. The agreement with the experimental (D(sub 0)) values is excellent if we assume that the zero-point energy of C2H is 9.18 kcal/mol. The effect of core (1s) correlation on the bond dissociation energies of C-H bonds is shown to vary from 0.2 to 0.7 kcal/mol and that for C-C bonds varies from 0.4 to 2.2 kcal/mol.
Document ID
20020039643
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Solid-State Physics
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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