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

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

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
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.
Erscheinungsjahr
2014
Zeitschriftentitel
The Journal of Chemical Physics
Band
140
Ausgabe
24
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2690857

Zitieren

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:10.1063/1.4884716
Manthe, 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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