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).

Journal Article | Published | English

No fulltext has been uploaded

Author
;
Abstract
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.
Publishing Year
ISSN
PUB-ID

Cite this

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).
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).
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.
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).
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.
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, (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).
This data publication is cited in the following publications:
This publication cites the following data publications:

18 Citations in Europe PMC

Data provided by Europe PubMed Central.

Towards chemically accurate simulation of molecule-surface reactions.
Kroes GJ., Phys Chem Chem Phys 14(43), 2012
PMID: 23037951
State-to-state reaction probabilities within the quantum transition state framework.
Welsch R, Huarte-Larranaga F, Manthe U., J Chem Phys 136(6), 2012
PMID: 22360179
An extension of the grid empowered molecular simulator to quantum reactive scattering.
Rampino S, Faginas Lago N, Lagana A, Huarte-Larranaga F., J Comput Chem 33(6), 2012
PMID: 22213017
Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction.
Zhou Y, Fu B, Wang C, Collins MA, Zhang DH., J Chem Phys 134(6), 2011
PMID: 21322696
Reactive resonances in the F + CHD3 reaction--a quantum dynamics study.
von Horsten HF, Clary DC., Phys Chem Chem Phys 13(10), 2011
PMID: 21264397

56 References

Data provided by Europe PubMed Central.


AUTHOR UNKNOWN, 0

Truhlar, J Chem Phys 71(), 1979

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Export

0 Marked Publications

Open Data PUB

Web of Science

View record in Web of Science®

Sources

PMID: 16351247
PubMed | Europe PMC

Search this title in

Google Scholar