[Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993
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}.
- Research Organization:
- Chicago Univ., IL (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-92ER14305
- OSTI ID:
- 10133442
- Report Number(s):
- DOE/ER/14305-1; ON: DE93009399
- Resource Relation:
- Other Information: PBD: 28 Feb 1993
- Country of Publication:
- United States
- Language:
- English
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[Bond selective chemistry beyond the adiabatic approximation]
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Related Subjects
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
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