Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach

Huarte-Larranaga F, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
An approach for the calculation of initial-state-selected reaction probabilities utilizing a transition-state view and the multiconfigurational time-dependent Hartree approach is presented. Using flux correlation functions, wave packets located in the transition-state region are constructed and propagated into the asymptotic region to obtain initial-state-selected reaction probabilities. A complete set of reaction probabilities is obtained from a single set of thermal flux eigenstates. Concepts previously applied with success to the calculation of k(T) or N(E) are transferred to the calculation of state-selected probabilities. The benchmark H+H-2 (J=0) reaction on the LSTH potential-energy surface is used to test the reliability of this approach. (c) 2005 American Institute of Physics.
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JOURNAL OF CHEMICAL PHYSICS
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123
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20
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204114
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Huarte-Larranaga F, Manthe U. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS. 2005;123(20):204114.
Huarte-Larranaga, F., & Manthe, U. (2005). Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS, 123(20), 204114. doi:10.1063/1.2132273
Huarte-Larranaga, F., and Manthe, U. (2005). Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123, 204114.
Huarte-Larranaga, F., & Manthe, U., 2005. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS, 123(20), p 204114.
F. Huarte-Larranaga and U. Manthe, “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”, JOURNAL OF CHEMICAL PHYSICS, vol. 123, 2005, pp. 204114.
Huarte-Larranaga, F., Manthe, U.: Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS. 123, 204114 (2005).
Huarte-Larranaga, F, and Manthe, Uwe. “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”. JOURNAL OF CHEMICAL PHYSICS 123.20 (2005): 204114.

23 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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