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H2O/Ni(100) and NH3/Ni(100) - A computational approachThe adsorption of NH3 and H2O on the Ni(100) is treated using a cluster model. The adsorption is found to have only a small effect on the HXH angle. Rotation about the principal ligand axis requires virtually no energy. Ligand tilts of 15 deg are found to require small amounts of energy, leading to the suggestion that the ESDIAD signal is a result of excited tilting modes, not a change in the HXH angle. For H2O additional bending modes are considered and all are found to be quite flat in energy.
Document ID
19850066498
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 12, 2013
Publication Date
September 15, 1985
Publication Information
Publication: Journal of Chemical Physics
Volume: 83
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
85A48649
Distribution Limits
Public
Copyright
Other

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