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The Calculation of Accurate Metal-Ligand Bond EnergiesThe optimization of the geometry and calculation of zero-point energies are carried out at the B3LYP level of theory. The bond energies are determined at this level, as well as at the CCSD(T) level using very large basis sets. The successive OH bond energies to the first row transition metal cations are reported. For most systems there has been an experimental determination of the first OH. In general, the CCSD(T) values are in good agreement with experiment. The bonding changes from mostly covalent for the early metals to mostly electrostatic for the late transition metal systems.
Document ID
20020048671
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Bauschlicher, Charles W.
(NASA Ames Research Center Moffett Field, CA United States)
Partridge, Harry, III
(NASA Ames Research Center Moffett Field, CA United States)
Ricca, Alessandra
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1997
Subject Category
Inorganic, Organic And Physical Chemistry
Meeting Information
Meeting: 5th Chemical Congress of North America
Location: Cancun
Country: Mexico
Start Date: November 11, 1997
End Date: November 15, 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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