Chemistry Letters
Online ISSN : 1348-0715
Print ISSN : 0366-7022
ISSN-L : 0366-7022
Reaction Dynamics of Ba + CH3Br/HBr → BaBr + CH3/H
Victor Wei-Keh WuKe-Li HanGuo-Zhong He
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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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© 1997 The Chemical Society of Japan
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