An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( 1D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of Chemical Physics|
|State||Published - May 8 2004|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry