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Atomic polar tensors and acid-base properties of metal-oxide building blocks [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 1993.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
Pages: (8 pages) : digital, PDF file
Additional Creators
Pacific Northwest Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The sensitivity of the atomic polar tensor to compositional substituents is reported for the alkali silicate series. Rotational invariants, effective atomic charge (GAPT) and charge normalized anisotropy and dipole ([alpha][sub n] and [gamma][sub n]) are used to characterize the charge distribution and chemical environment of the atomic sites. Comparison of [alpha][sub n] and [gamma][sub n] with a series of known Bronsted and Lewis acids and bases suggests that these rotational invariants may act as indicators for metal-oxide site acidities. Basis set and electron correlation particularly affect the determined effective charge, but show minimal effect on [alpha] and [gamma] quantities.
Report Numbers
E 1.99:pnl-sa-21236
E 1.99: conf-921101--113
conf-921101--113
pnl-sa-21236
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Note
Published through SciTech Connect.
02/01/1993.
"pnl-sa-21236"
" conf-921101--113"
"DE93011034"
16. Material Research Society international symposium on the scientific basis for nuclear waste management fall meeting, Boston, MA (United States), 30 Nov - 5 Dec 1992.
Ferris, K.F.
Funding Information
AC06-76RL01830
View MARC record | catkey: 14457546