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J Chem Phys. 2006 Apr 28;124(16):164307.

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

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  • 1Department of Chemistry, Zhejiang University, Hangzhou, 310027, People's Republic of China.

Abstract

Calculations for the cumulative reaction probability N(E) (for J=0) and the thermal rate constant k(T) of the H+CH(4)-->H(2)+CH(3) 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.

PMID:
16674135
[PubMed]
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