Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction

Wu T, Werner HJ, Manthe U (2006)
Journal of Chemical Physics 124(16): 164307.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
Calculations for the cumulative reaction probability N(E) (for J=0) and the thermal rate constant k(T) of the H+CH4 -> H-2+CH3 reaction are presented. Accurate electronic structure calculations and a converged Shepard-interpolation approach are used to construct a potential energy surface which is specifically designed to allow the precise calculation of k(T) and N(E). Accurate quantum dynamics calculations employing flux correlation functions and multiconfigurational time-dependent Hartree wave packet propagation compute N(E) and k(T) based on this potential energy surface. The present work describes in detail the various convergence test performed to investigate the accuracy of the calculations at each step. These tests demonstrate the predictive power of the present calculations. In addition, approximate approaches for reaction rate calculations are discussed. A quite accurate approximation can be obtained from a potential energy surface which includes only interpolation points on the minimum energy path. (c) 2006 American Institute of Physics.
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Zeitschriftentitel
Journal of Chemical Physics
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124
Zeitschriftennummer
16
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164307
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Wu T, Werner HJ, Manthe U. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics. 2006;124(16):164307.
Wu, T., Werner, H. J., & Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics, 124(16), 164307. doi:10.1063/1.2189223
Wu, T., Werner, H. J., and Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124, 164307.
Wu, T., Werner, H.J., & Manthe, U., 2006. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics, 124(16), p 164307.
T. Wu, H.J. Werner, and U. Manthe, “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”, Journal of Chemical Physics, vol. 124, 2006, pp. 164307.
Wu, T., Werner, H.J., Manthe, U.: Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics. 124, 164307 (2006).
Wu, T., Werner, H. J., and Manthe, Uwe. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”. Journal of Chemical Physics 124.16 (2006): 164307.

47 Zitationen in Europe PMC

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