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Coupling between the nickel-carbon and carbon-oxygen stretch motion in NiCOLinear-combination-of-Gaussian-type-orbital (LCGTO) X-alpha calculations are performed on NiCO for various linear Ni-CO and NiC-O bond distances. The basis sets used are moderately large, approximately double zeta, and thus are fairly accurate within the X-alpha approximation. The electronic structure and equilibrium bond distances are consistent with recent CI calculations, indicating a much stronger Ni-CO bond than occurs in Ni(CO)4. The calculations agree to within 100/cm with the experimentally observed NiC-O stretch frequency. The Ni-CO stretch is predicted to occur at 656/cm, although at an intensity that is 640 times less. Compared with experimental results for CO adsorbed on single crystal Ni(100), the computed vibrational frequencies and intensities are less appropriate than the relevant experimental values for Ni(CO)4. This is interpreted to mean that an accurate description of the electronic structure of the nickel atom participating directly in the surface bond requires proper accounting of the bonds to its other nearest neighbors.
Document ID
19820036616
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dunlap, B. I.
(U.S. Navy, Naval Research Laboratory, Washington DC, United States)
Yu, H. L.
(Surface Science Research, Inc. Cupertino, CA, United States)
Antoniewicz, P. R.
(Texas, University Austin, TX, United States)
Date Acquired
August 10, 2013
Publication Date
January 1, 1982
Publication Information
Publication: Physical Review A - General Physics
Subject Category
Inorganic And Physical Chemistry
Accession Number
82A20151
Funding Number(s)
CONTRACT_GRANT: NAS2-10473
Distribution Limits
Public
Copyright
Other

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