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Theory of metal atom-water interactions and alkali halide dimersTheoretical studies of the interactions of metal atoms with water and some of its isoelectronic analogs, and of the properties of alkali halides and their aggregates are discussed. Results are presented of ab initio calculations of the heats of reaction of the metal-water adducts and hydroxyhydrides of Li, Be, B, Na, Mg, and Al, and of the bond lengths and angles an; the heats of reaction for the insertion of Al into HF, H2O, NH3, H2S and CH3OH, and Be and Mg into H2O. Calculations of the electron affinities and dipole moments and polarizabilities of selected gas phase alkali halide monomers and dimers are discussed, with particular attention given to results of calculations of the polarizability of LiF taking into account electron correlation effects, and the polarizability of the dimer (LiF)2.
Document ID
19820052779
Acquisition Source
Legacy CDMS
Document Type
Other - Collected Works
Authors
Jordan, K. D.
(Pittsburgh Univ. Pittsburgh, PA, United States)
Kurtz, H. A.
(Pittsburgh, University Pittsburgh, PA, United States)
Date Acquired
August 10, 2013
Publication Date
January 1, 1982
Subject Category
Inorganic And Physical Chemistry
Accession Number
82A36314
Funding Number(s)
CONTRACT_GRANT: NSG-2407
Distribution Limits
Public
Copyright
Other

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