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Title: [Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993

Abstract

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}.

Authors:
Publication Date:
Research Org.:
Chicago Univ., IL (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
10133442
Report Number(s):
DOE/ER/14305-1
ON: DE93009399
DOE Contract Number:  
FG02-92ER14305
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 28 Feb 1993
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HALOGENATED ALIPHATIC HYDROCARBONS; CHEMICAL BONDS; CHEMICAL REACTIONS; THIOLS; METHYLAMINE; PROGRESS REPORT; BORN-OPPENHEIMER APPROXIMATION; ADIABATIC APPROXIMATION; COUPLING; DEHYDROGENATION; ELECTRONIC STRUCTURE; EXCITED STATES; 400201; CHEMICAL AND PHYSICOCHEMICAL PROPERTIES

Citation Formats

Butler, L J. [Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993. United States: N. p., 1993. Web. doi:10.2172/10133442.
Butler, L J. [Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993. United States. https://doi.org/10.2172/10133442
Butler, L J. 1993. "[Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993". United States. https://doi.org/10.2172/10133442. https://www.osti.gov/servlets/purl/10133442.
@article{osti_10133442,
title = {[Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993},
author = {Butler, L J},
abstractNote = {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}.},
doi = {10.2172/10133442},
url = {https://www.osti.gov/biblio/10133442}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1993},
month = {2}
}