# 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:

### 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.

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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.

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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

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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.

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.,

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

### 85 References

Data provided by Europe PubMed Central.

State-to-state reactive differential cross sections for the H+H2-->H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE.

Hankel M, Smith SC, Allan RJ, Gray SK, Balint-Kurti GG.,

PMID: 17092069

Hankel M, Smith SC, Allan RJ, Gray SK, Balint-Kurti GG.,

*J Chem Phys*125(16), 2006PMID: 17092069

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.

Sun Z, Guo H, Zhang DH.,

PMID: 20192295

Sun Z, Guo H, Zhang DH.,

*J Chem Phys*132(8), 2010PMID: 20192295

AUTHOR UNKNOWN, 0

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: influence of reactant internal excitations on H + H2O → OH + H2.

Jiang B, Xie D, Guo H.,

PMID: 21895164

Jiang B, Xie D, Guo H.,

*J Chem Phys*135(8), 2011PMID: 21895164

AUTHOR UNKNOWN, 0

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.

van Harrevelt R, Manthe U.,

PMID: 16122299

van Harrevelt R, Manthe U.,

*J Chem Phys*123(6), 2005PMID: 16122299

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.

Manthe U.,

PMID: 19206960

Manthe U.,

*J Chem Phys*130(5), 2009PMID: 19206960

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

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