# 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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### Cite this

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).
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This publication cites the following data publications:

### 5 Citations in Europe PMC

Data provided by Europe PubMed Central.

A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

Zhao B, Sun Z, Guo H.,

PMID: 26874479

Zhao B, Sun Z, Guo H.,

*J Chem Phys*144(6), 2016PMID: 26874479

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

Zhao B, Sun Z, Guo H.,

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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.

Welsch R, Manthe U.,

PMID: 25681908

Welsch R, Manthe U.,

*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.

Welsch R, Manthe U.,

PMID: 25381520

Welsch R, Manthe U.,

*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.

Zhao B, Sun Z, Guo H.,

PMID: 25338886

Zhao B, Sun Z, Guo H.,

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

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