# 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.

Download

**No fulltext has been uploaded. References only!**

*Journal Article*|

*Original Article*|

*Published*|

*English*

No fulltext has been uploaded

Author

Huarte-Larranaga, F
;
Manthe, Uwe

^{UniBi}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):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:10.1063/1.2132273Huarte-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.
This data publication is cited in the following publications:

This publication cites the following data publications:

### 23 Citations in Europe PMC

Data provided by Europe PubMed Central.

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.

Ellerbrock R, Manthe U.,

PMID: 29289128

Ellerbrock R, Manthe U.,

*J Chem Phys*147(24), 2017PMID: 29289128

A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.

Zhao B, Manthe U.,

PMID: 29031274

Zhao B, Manthe U.,

*J Chem Phys*147(14), 2017PMID: 29031274

S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.

Manthe U, Ellerbrock R.,

PMID: 27250291

Manthe U, Ellerbrock R.,

*J Chem Phys*144(20), 2016PMID: 27250291

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.

Welsch R, Manthe U.,

PMID: 25681908

Welsch R, Manthe U.,

*J Chem Phys*142(6), 2015PMID: 25681908

The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.

Welsch R, Manthe U.,

PMID: 25381520

Welsch R, Manthe U.,

*J Chem Phys*141(17), 2014PMID: 25381520

Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD.

Zhao B, Sun Z, Guo H.,

PMID: 25338886

Zhao B, Sun Z, Guo H.,

*J Chem Phys*141(15), 2014PMID: 25338886

Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.

Welsch R, Manthe U.,

PMID: 25106559

Welsch R, Manthe U.,

*J Chem Phys*141(5), 2014PMID: 25106559

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

Manthe U, Welsch R.,

PMID: 24985624

Manthe U, Welsch R.,

*J Chem Phys*140(24), 2014PMID: 24985624

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.

Zhao B, Sun Z, Guo H.,

PMID: 24952526

Zhao B, Sun Z, Guo H.,

*J Chem Phys*140(23), 2014PMID: 24952526

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.

Welsch R, Manthe U.,

PMID: 23635122

Welsch R, Manthe U.,

*J Chem Phys*138(16), 2013PMID: 23635122

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.

Welsch R, Manthe U.,

PMID: 23277927

Welsch R, Manthe U.,

*J Chem Phys*137(24), 2012PMID: 23277927

Towards chemically accurate simulation of molecule-surface reactions.

Kroes GJ.,

PMID: 23037951

Kroes GJ.,

*Phys Chem Chem Phys*14(43), 2012PMID: 23037951

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-).

Palma J, Manthe U.,

PMID: 22852617

Palma J, Manthe U.,

*J Chem Phys*137(4), 2012PMID: 22852617

State-to-state reaction probabilities within the quantum transition state framework.

Welsch R, Huarte-Larranaga F, Manthe U.,

PMID: 22360179

Welsch R, Huarte-Larranaga F, Manthe U.,

*J Chem Phys*136(6), 2012PMID: 22360179

An extension of the grid empowered molecular simulator to quantum reactive scattering.

Rampino S, Faginas Lago N, Lagana A, Huarte-Larranaga F.,

PMID: 22213017

Rampino S, Faginas Lago N, Lagana A, Huarte-Larranaga F.,

*J Comput Chem*33(6), 2012PMID: 22213017

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: influence of reactant internal excitations on H + H2O → OH + H2.

Jiang B, Xie D, Guo H.,

PMID: 21895164

Jiang B, Xie D, Guo H.,

*J Chem Phys*135(8), 2011PMID: 21895164

Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: a seven-dimensional time-dependent wave packet study.

Zhou Y, Wang C, Zhang DH.,

PMID: 21766948

Zhou Y, Wang C, Zhang DH.,

*J Chem Phys*135(2), 2011PMID: 21766948

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.,

PMID: 21322696

Zhou Y, Fu B, Wang C, Collins MA, Zhang DH.,

*J Chem Phys*134(6), 2011PMID: 21322696

Reactive resonances in the F + CHD3 reaction--a quantum dynamics study.

von Horsten HF, Clary DC.,

PMID: 21264397

von Horsten HF, Clary DC.,

*Phys Chem Chem Phys*13(10), 2011PMID: 21264397

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

Cvitas MT, Althorpe SC.,

PMID: 21241101

Cvitas MT, Althorpe SC.,

*J Chem Phys*134(2), 2011PMID: 21241101

A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality.

Schiffel G, Manthe U.,

PMID: 21054023

Schiffel G, Manthe U.,

*J Chem Phys*133(17), 2010PMID: 21054023

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH(4)-->H(2)+CH(3).

Schiffel G, Manthe U.,

PMID: 20499944

Schiffel G, Manthe U.,

*J Chem Phys*132(19), 2010PMID: 20499944

Quantum dynamics of the H+CH4-->H2+CH3 reaction in curvilinear coordinates: full-dimensional and reduced dimensional calculations of reaction rates.

Schiffel G, Manthe U.,

PMID: 20192286

Schiffel G, Manthe U.,

*J Chem Phys*132(8), 2010PMID: 20192286

### 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### Web of Science

View record in Web of Science®### Sources

PMID: 16351247

PubMed | Europe PMC