State-to-state reaction probabilities within the quantum transition state framework

Welsch R, Huarte-Larranaga F, Manthe U (2012)
The Journal of Chemical Physics 136(6): 064117.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending this approach to the calculation of state-to-state reaction probabilities are presented. The formulas derived facilitate the use of three different dividing surfaces: two dividing surfaces located in the product and reactant asymptotic region facilitate full state resolution while a third dividing surface placed in the transition state region can be used to define an additional flux operator. The eigenstates of the corresponding thermal flux operator then correspond to vibrational states of the activated complex. Transforming these states to reactant and product coordinates and propagating them into the respective asymptotic region, the full scattering matrix can be obtained. To illustrate the new approach, test calculations study the D + H-2(nu, j) -> HD(nu', j') + H reaction for J = 0. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3684631]
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Zeitschriftentitel
The Journal of Chemical Physics
Band
136
Zeitschriftennummer
6
Seite
064117
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Welsch R, Huarte-Larranaga F, Manthe U. State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics. 2012;136(6):064117.
Welsch, R., Huarte-Larranaga, F., & Manthe, U. (2012). State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics, 136(6), 064117. doi:10.1063/1.3684631
Welsch, R., Huarte-Larranaga, F., and Manthe, U. (2012). State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics 136, 064117.
Welsch, R., Huarte-Larranaga, F., & Manthe, U., 2012. State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics, 136(6), p 064117.
R. Welsch, F. Huarte-Larranaga, and U. Manthe, “State-to-state reaction probabilities within the quantum transition state framework”, The Journal of Chemical Physics, vol. 136, 2012, pp. 064117.
Welsch, R., Huarte-Larranaga, F., Manthe, U.: State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics. 136, 064117 (2012).
Welsch, Ralph, Huarte-Larranaga, Fermin, and Manthe, Uwe. “State-to-state reaction probabilities within the quantum transition state framework”. The Journal of Chemical Physics 136.6 (2012): 064117.

25 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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