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

Manthe U, Welsch R (2014) *The Journal of Chemical Physics* 140(24).

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Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larranaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H-2 reaction illustrate important aspects of the formalism. (C) 2014 AIP Publishing LLC.

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Manthe U, Welsch R. Correlation functions for fully or partially state-resolved reactive scattering calculations.

*The Journal of Chemical Physics*. 2014;140(24).Manthe, U., & Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations.

*The Journal of Chemical Physics*,*140*(24). doi:10.1063/1.4884716Manthe, U., and Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations.

*The Journal of Chemical Physics*140.Manthe, U., & Welsch, R., 2014. Correlation functions for fully or partially state-resolved reactive scattering calculations.

*The Journal of Chemical Physics*, 140(24). U. Manthe and R. Welsch, “Correlation functions for fully or partially state-resolved reactive scattering calculations”,

*The Journal of Chemical Physics*, vol. 140, 2014. Manthe, U., Welsch, R.: Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics. 140, (2014).

Manthe, Uwe, and Welsch, Ralph. “Correlation functions for fully or partially state-resolved reactive scattering calculations”.

*The Journal of Chemical Physics*140.24 (2014).
This data publication is cited in the following publications:

This publication cites the following data publications:

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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

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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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