Rate constants and isotope effects for the CH3+H2 --> CH4+H reaction by an approximate semiclassical initial-value representation method

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DOIResolve DOI: http://doi.org/10.1016/S0009-2614(01)00489-4
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TypeArticle
Journal titleChemical Physics Letters
Volume341
Issue3-4
Pages351357; # of pages: 7
AbstractRate constants and kinetic isotope effects are calculated for the CH3+H2 ? CH4+H reaction by two theoretical methods: variational transition state theory with semiclassical corrections for tunneling and an approximate (linearized) semiclassical initial-value representation method, recently proposed by H. Wang, X. Sun, W.H. Miller [J. Chem. Phys. 108 (1998) 9726]. The theoretical results agree well with each other and with the experimental data in the temperature range 500�1500 K. For high temperatures, the differences between the two theoretical rate constants arise from the more accurate treatment of dividing surface recrossings by Miller's method.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327778
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Record identifier27a04970-1811-4b97-825f-1d803b5c569d
Record created2009-09-10
Record modified2016-05-09
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