Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials

Welsch R, Manthe U (2012)
The Journal Of Chemical Physics 137(24): 244106.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
The multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach is applied to the investigation of elementary bimolecular chemical reactions. Cumulative reaction probabilities and thermal rate constants of the H + CH4 -> H-2 + CH3 reaction are calculated using flux correlation functions and the quantum transition state concept. Different coordinate systems and potential energy surfaces (PESs) are studied. The convergence properties of different layerings are investigated and the efficiency of multi-layer MCTDH approach is compared to the standard MCTDH approach. It is found that the multi-layer approach can decrease the numerical effort by more than an order of magnitude. The increased efficiency resulting from the multi-layer MCTDH approach is crucial for quantum dynamical calculations on recent global H + CH4 -> H-2 + CH3 PESs, e. g., the ZBB3-PES [Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys. 125, 133120 (2006)] based on permutational invariant polynomials, which are numerically more demanding than earlier PESs. The results indicate that an accurate description of all transition state frequencies is important to obtain accurate thermal rate constants. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772585]
Erscheinungsjahr
Zeitschriftentitel
The Journal Of Chemical Physics
Band
137
Zeitschriftennummer
24
Seite
244106
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Welsch R, Manthe U. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics. 2012;137(24):244106.
Welsch, R., & Manthe, U. (2012). Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24), 244106. doi:10.1063/1.4772585
Welsch, R., and Manthe, U. (2012). Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics 137, 244106.
Welsch, R., & Manthe, U., 2012. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24), p 244106.
R. Welsch and U. Manthe, “Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials”, The Journal Of Chemical Physics, vol. 137, 2012, pp. 244106.
Welsch, R., Manthe, U.: Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics. 137, 244106 (2012).
Welsch, Ralph, and Manthe, Uwe. “Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials”. The Journal Of Chemical Physics 137.24 (2012): 244106.

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