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).

Journal Article | Published | English

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Abstract
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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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).
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).
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.
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).
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.
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, (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).
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72 References

Data provided by Europe PubMed Central.


AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Dunning, J Comput Phys 90(), 1989

Kendall, J Comput Phys 96(), 1992

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Marquaire, Can J Chem 72(), 1994

Berlie, Can J Chem 32(), 1954

Back, Can J Chem 40(), 1962

AUTHOR UNKNOWN, 0

Arai, Radiat Phys Chem Oxf Engl 1993 17(), 1981

AUTHOR UNKNOWN, 0

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