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The Study Of The Successive Metal-Ligand Binding Energies For Fe+, Fe-, V+ and Co+The successive binding energies of CO and H2O to Fe(+), CO to Fe(-), and H2 to Co(+) and V(+) are presented. Overall the computed results are in good agreement with experiment. The trends in binding energies are analyzed in terms of metal to ligand donation, ligand to metal donation, ligand-ligand repulsion, and changes in the metal atom, such as hybridization, promotion, and spin multiplicity. The geometry and vibrational frequencies are also shown to be directly affected by these effects.
Document ID
20020034893
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Bauschicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Ricca, Alessandra
(NASA Ames Research Center Moffett Field, CA United States)
Maitre, Philippe
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Metals And Metallic Materials
Meeting Information
Meeting: Molecular Quantum Mechanics Meeting
Location: Cambridge
Country: United Kingdom
Start Date: September 3, 1995
End Date: September 7, 1995
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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