Reaction Dynamics of Ba+CH_3Br/HBr→BaBr+CH_3/H
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QCT calculations for reactions Ba + CH<SUB>3</SUB>Br and Ba + HBr on LEPS surfaces within 0.01 ≤ E<SUB>rel</SUB> ≤ 3.0 eV by comparison with available experimental data within 0.075 ≤ E<SUB>rel</SUB> ≤ 2.31 eV have been done. The reaction dynamics of both chemical reactions have been obtained and their mechanisms have been deduced. The difference of the reaction dynamics via stripping and migration have been graphically described. The H atom of HBr shows enormous contribution of migration in the reaction of Ba+HBr, though the volume of H is comparably much smaller.
- Chemistry Letters
Chemistry Letters 1997(9), 841-842, 1997-09
The Chemical Society of Japan