Theoretical Chemistry Accounts

, 133:1555

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

Regular Article

DOI: 10.1007/s00214-014-1555-9

Cite this article as:
Wang, Y., Li, J., Guo, H. et al. Theor Chem Acc (2014) 133: 1555. doi:10.1007/s00214-014-1555-9
Part of the following topical collections:
  1. Yan Festschrift Collection

Abstract

While molecular vibration of CH4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH4 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 specificity was found in both reactions, and the differences were rationalized by the vibrational characteristics of the CH4 and SiH4 reactants.

Keywords

Quantum dynamics H + CH4 H + SiH4 Normal mode Local mode 

Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Key Laboratory of Magnetic Resonance in Biological Systems, Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and MathematicsChinese Academy of SciencesWuhanPeople’s Republic of China
  2. 2.School of Chemical and Environmental EngineeringHubei University for NationalitiesEnshiPeople’s Republic of China
  3. 3.Department of Chemistry and Chemical BiologyUniversity of New MexicoAlbuquerqueUSA

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