# 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).

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*English*

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Abstract

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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### Cite this

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).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).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.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).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.Welsch, R., Huarte-Larranaga, F., Manthe, U.: State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics. 136, (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).
This data publication is cited in the following publications:

This publication cites the following data publications:

### 10 Citations in Europe PMC

Data provided by Europe PubMed Central.

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*J Chem Phys*142(24), 2015PMID: 26133401

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.

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*J Chem Phys*142(6), 2015PMID: 25681908

The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.

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*J Chem Phys*141(17), 2014PMID: 25381520

Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD.

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*J Chem Phys*141(15), 2014PMID: 25338886

Correlation functions for fully or partially state-resolved reactive scattering calculations.

Manthe U, Welsch R.,

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*J Chem Phys*140(24), 2014PMID: 24985624

Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.

Zhao B, Zhang DH, Lee SY, Sun Z.,

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*J Chem Phys*140(16), 2014PMID: 24784254

A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H.

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*J Chem Phys*139(6), 2013PMID: 23947855

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.

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*J Chem Phys*138(16), 2013PMID: 23635122

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.

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*J Chem Phys*137(24), 2012PMID: 23277927

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