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.
Zeitschriftenaufsatz
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Autor*in
Huarte-Larranaga, F;
Manthe, UweUniBi
Einrichtung
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.
Erscheinungsjahr
2005
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
123
Ausgabe
20
Seite(n)
204114
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1601322
Zitieren
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. https://doi.org/10.1063/1.2132273
Huarte-Larranaga, F, and Manthe, Uwe. 2005. “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”. JOURNAL OF CHEMICAL PHYSICS 123 (20): 204114.
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.
25 Zitationen in Europe PMC
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PMID: 29865815
Welsch R., J Chem Phys 148(20), 2018
PMID: 29865815
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PMID: 29907049
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PMID: 29907049
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.
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PMID: 29031274
Zhao B, Manthe U., J Chem Phys 147(14), 2017
PMID: 29031274
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.
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PMID: 29289128
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
PMID: 29289128
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PMID: 27250291
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PMID: 27250291
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Welsch R, Manthe U., J Chem Phys 142(6), 2015
PMID: 25681908
Welsch R, Manthe U., J Chem Phys 142(6), 2015
PMID: 25681908
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Zhao B, Sun Z, Guo H., J Chem Phys 140(23), 2014
PMID: 24952526
Zhao B, Sun Z, Guo H., J Chem Phys 140(23), 2014
PMID: 24952526
Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.
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PMID: 25106559
Welsch R, Manthe U., J Chem Phys 141(5), 2014
PMID: 25106559
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PMID: 25338886
Zhao B, Sun Z, Guo H., J Chem Phys 141(15), 2014
PMID: 25338886
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PMID: 25381520
Welsch R, Manthe U., J Chem Phys 141(17), 2014
PMID: 25381520
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PMID: 23635122
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PMID: 23635122
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PMID: 22213017
Rampino S, Faginas Lago N, Laganà A, Huarte-Larrañaga F., J Comput Chem 33(6), 2012
PMID: 22213017
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PMID: 22360179
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PMID: 22360179
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PMID: 22852617
Palma J, Manthe U., J Chem Phys 137(4), 2012
PMID: 22852617
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PMID: 23037951
Kroes GJ., Phys Chem Chem Phys 14(43), 2012
PMID: 23037951
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PMID: 21241101
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55 References
Daten bereitgestellt von Europe PubMed Central.
Quantum scattering calculations on chemical reactions.
Althorpe SC, Clary DC., Annu Rev Phys Chem 54(), 2002
PMID: 12651964
Althorpe SC, Clary DC., Annu Rev Phys Chem 54(), 2002
PMID: 12651964
Observation and interpretation of a time-delayed mechanism in the hydrogen exchange reaction.
Althorpe SC, Fernandez-Alonso F, Bean BD, Ayers JD, Pomerantz AE, Zare RN, Wrede E., Nature 416(6876), 2002
PMID: 11882892
Althorpe SC, Fernandez-Alonso F, Bean BD, Ayers JD, Pomerantz AE, Zare RN, Wrede E., Nature 416(6876), 2002
PMID: 11882892
Forward scattering due to slow-down of the intermediate in the H + HD --> D + H(2) reaction.
Harich SA, Dai D, Wang CC, Yang X, Chao SD, Skodje RT., Nature 419(6904), 2002
PMID: 12239562
Harich SA, Dai D, Wang CC, Yang X, Chao SD, Skodje RT., Nature 419(6904), 2002
PMID: 12239562
AUTHOR UNKNOWN, 0
Resonance-mediated chemical reaction: F+HD-->HF+D
Skodje RT, Skouteris D, Manolopoulos DE, Lee SH, Dong F, Liu K., Phys. Rev. Lett. 85(6), 2000
PMID: 10991513
Skodje RT, Skouteris D, Manolopoulos DE, Lee SH, Dong F, Liu K., Phys. Rev. Lett. 85(6), 2000
PMID: 10991513
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
A Quantum State-Resolved Insertion Reaction: O((1)D) + H(2)(J = 0) --> OH((2) product operator product operator product operator, v, N) + H((2)S).
Liu X, Lin JJ, Harich S, Schatz GC, Yang X., Science 289(5484), 2000
PMID: 10968786
Liu X, Lin JJ, Harich S, Schatz GC, Yang X., Science 289(5484), 2000
PMID: 10968786
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
First-principles theory for the H + H2O, D2O reactions.
Zhang DH, Collins MA, Lee SY., Science 290(5493), 2000
PMID: 11062123
Zhang DH, Collins MA, Lee SY., Science 290(5493), 2000
PMID: 11062123
Breakdown of the spectator model for the OH bonds in studying the H+H2O reaction.
Zhang DH, Yang M, Lee SY., Phys. Rev. Lett. 89(10), 2002
PMID: 12225190
Zhang DH, Yang M, Lee SY., Phys. Rev. Lett. 89(10), 2002
PMID: 12225190
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Jäckle, J Chem Phys 241(), 1999
AUTHOR UNKNOWN, 0
Degeneracy in discrete variable representations: general considerations and application to the multiconfigurational time-dependent Hartree approach.
van Harrevelt R, Manthe U., J Chem Phys 121(12), 2004
PMID: 15366985
van Harrevelt R, Manthe U., J Chem Phys 121(12), 2004
PMID: 15366985
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
van, J Chem Phys 121(), 2004
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
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