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An Ab Initio Study of CuCOModified coupled-pair functional (MCPF) calculations and coupled cluster singles and doubles calculations, which include a perturbational estimate of the connected triples [CCSD(T)], yield a bent structure for CuCO, thus, supporting the prediction of a nonlinear structure based on density functional (DF) calculations. Our best estimate for the binding energy is 4.9 +/- 1.4 kcal/mol; this is in better agreement with experiment (6.0 +/- 1.2 kcal/mol) than the DF approach which yields a value (19.6 kcal/mol) significantly larger than experiment.
Document ID
20000023182
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Date Acquired
August 19, 2013
Publication Date
January 15, 1994
Publication Information
Publication: Journal of Chemical Physics
Volume: 100
Issue: 2
Subject Category
Solid-State Physics
Distribution Limits
Public
Copyright
Other

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