1997 Volume 26 Issue 9 Pages 841-842
QCT calculations for reactions Ba + CH3Br and Ba + HBr on LEPS surfaces within 0.01 ≤ Erel ≤ 3.0 eV by comparison with available experimental data within 0.075 ≤ Erel ≤ 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.
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