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The Application of DFT to Systems Containing Metal AtomsThe application of density functional theory (DFT) to a series of metal containing systems will be described. The focus will be on the calculation of accurate bond energies, especially metal-ligand successive bond energies. The DFT results will be compared with experiment and other levels of theory. If time permits, metal clusters will also be discussed.
Document ID
20020041484
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Ricca, Alessandra (NASA Ames Research Center Moffett Field, CA United States)
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1996
Subject Category
Numerical Analysis
Meeting Information
Meeting: American Chemical Society Fall Meeting
Location: Orlando, FL
Country: United States
Start Date: August 25, 1996
End Date: August 29, 1996
Sponsors: American Chemical Society
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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