[Bond selective chemistry beyond the adiabatic approximation]. Technical progress report, September 15, 1992--June 14, 1993 [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 1993. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- 5 pages : digital, PDF file
- Additional Creators:
- United States. Department of Energy and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- 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 CH₃SH, and (3) competition between bond fission channels and H₂ elimination in CH₃NH₂.
- Published through SciTech Connect., 02/28/1993., "doe/er/14305--1", "DE93009399", Butler, L.J., and Chicago Univ., IL (United States)
- Type of Report and Period Covered Note:
- Annual; 01/01/1992 - 12/31/1993
- Funding Information:
View MARC record | catkey: 14395270