Abstract
While molecular vibration of CH 4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH 4 stretching vibrational motion. To compare the roles of the two types of molecular vibration in reaction dynamics, the H + CH4 → H2 + CH3 and H + SiH4 → H2 + SiH3 reactions have been investigated using an eight-dimensional (8D) quantum dynamics method in which the nonreacting XH3 (X = C, Si) group keeps its C3v symmetry in the reaction. The reaction probabilities, integral cross sections and thermal rate constants in the temperature range of 200 – 2,000 K were calculated for both reactions. Strong mode specifi city was found in both reactions, and the differences were rationalized by the vibrational characteristics of the CH4 and SiH4 reactants.
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Dedicated to Professor Guosen Yan and published as part of the special collection of articles celebrating his 85th birthday.
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© 2015 Springer-Verlag Berlin Heidelberg
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Wang, Y., Li, J., Guo, H., Yang, M. (2015). A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration. In: Guo, H., Xie, D., Yang, W. (eds) Guosen Yan. Highlights in Theoretical Chemistry, vol 8. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-47845-5_12
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DOI: https://doi.org/10.1007/978-3-662-47845-5_12
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-47844-8
Online ISBN: 978-3-662-47845-5
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