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[Bond selective chemistry beyond the adiabatic approximation] [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: (5 pages) : digital, PDF file
Additional Creators
United States. Department of Energy and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The adiabatic Born-Oppenheimer potential energy surface approximation is not valid for reaction of a wide variety of energetic materials and organic fuels; coupling between electronic states of reacting species plays a key role in determining the selectivity of the chemical reactions induced. This research program initially studies this coupling in (1) selective C-Br bond fission in 1,3- bromoiodopropane, (2) C-S:S-H bond fission branching in CH[sub 3]SH, and (3) competition between bond fission channels and H[sub 2] elimination in CH[sub 3]NH[sub 2].
Report Numbers
E 1.99:doe/er/14305-1
doe/er/14305-1
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Note
Published through SciTech Connect.
02/28/1993.
"doe/er/14305-1"
"DE93009399"
Butler, L.J.
Chicago Univ., IL (United States)
Funding Information
FG02-92ER14305
View MARC record | catkey: 14395884