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Application of Density Functional Theory to Systems Containing Metal AtomsThe accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.
Document ID
20070002485
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 24, 2013
Publication Date
January 1, 2006
Subject Category
Metals And Metallic Materials
Meeting Information
Meeting: International Conference on Electron Correlation: From Atomes to Biomolecules
Location: Castle of Orenas
Country: Sweden
Start Date: September 1, 1997
End Date: September 4, 1997
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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