Thermal flux based analysis of state-to-state reaction probabilities

Welsch R, Manthe U (2012)
Molecular Physics 110(9-10): 703-715.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Flux correlation functions facilitate rigorous quantum mechanical calculations of reaction rates and initial state-selected reaction probabilities. Combined with an efficient multi-dimensional wave packet propagation employing the multi-configurational time-dependent Hartree scheme, polyatomic reactions can be accurately studied. Very recently, the approach has been generalized to the treatment of fully resolved state-to-state reaction probabilities. The generalized flux correlation function employed utilizes two flux operators corresponding to a dividing surface located in the transition state region and two additional dividing surfaces located in the reactant and product asymptotic areas. The present work provides further analysis of this generalized flux correlation function. It studies state-to-state reaction probabilities of the D + H-2(nu, j) -> HD(nu', j') + H reaction for J = 0 and investigates the contributions of the different thermal flux eigenstate pairs, which correspond to vibrational states of the activated complex.
Stichworte
reactive scattering; quantum dynamics; state theory; transition; reaction dynamics
Erscheinungsjahr
2012
Zeitschriftentitel
Molecular Physics
Band
110
Ausgabe
9-10
Seite(n)
703-715
ISSN
0026-8976
eISSN
1362-3028
Page URI
https://pub.uni-bielefeld.de/record/2510069

Zitieren

Welsch R, Manthe U. Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics. 2012;110(9-10):703-715.
Welsch, R., & Manthe, U. (2012). Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics, 110(9-10), 703-715. doi:10.1080/00268976.2012.657803
Welsch, R., and Manthe, U. (2012). Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics 110, 703-715.
Welsch, R., & Manthe, U., 2012. Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics, 110(9-10), p 703-715.
R. Welsch and U. Manthe, “Thermal flux based analysis of state-to-state reaction probabilities”, Molecular Physics, vol. 110, 2012, pp. 703-715.
Welsch, R., Manthe, U.: Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics. 110, 703-715 (2012).
Welsch, Ralph, and Manthe, Uwe. “Thermal flux based analysis of state-to-state reaction probabilities”. Molecular Physics 110.9-10 (2012): 703-715.

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