Insights into the mechanisms on chemical reactions [electronic resource] : reaction paths for chemical reactions. [Li + HF; OH + H/sub 2/].
Published
Argonne, Ill. : Argonne National Laboratory, 1987. Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H/sub 2/, an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path Hamiltonian and the electronic changes which occur upon reaction. In the second reaction we consider the treatment of vibrational effects in chemical reactions in the reaction path formalism. 30 refs., 9 figs.