# Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction

Wu T, Werner HJ, Manthe U (2006) *Journal of Chemical Physics* 124(16): 164307.

Download

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

*Journal Article*|

*Original Article*|

*Published*|

*English*

No fulltext has been uploaded

Author

Abstract / Notes

Calculations for the cumulative reaction probability N(E) (for J=0) and the thermal rate constant k(T) of the H+CH4 -> H-2+CH3 reaction are presented. Accurate electronic structure calculations and a converged Shepard-interpolation approach are used to construct a potential energy surface which is specifically designed to allow the precise calculation of k(T) and N(E). Accurate quantum dynamics calculations employing flux correlation functions and multiconfigurational time-dependent Hartree wave packet propagation compute N(E) and k(T) based on this potential energy surface. The present work describes in detail the various convergence test performed to investigate the accuracy of the calculations at each step. These tests demonstrate the predictive power of the present calculations. In addition, approximate approaches for reaction rate calculations are discussed. A quite accurate approximation can be obtained from a potential energy surface which includes only interpolation points on the minimum energy path. (c) 2006 American Institute of Physics.

Publishing Year

ISSN

PUB-ID

### Cite this

Wu T, Werner HJ, Manthe U. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.

*Journal of Chemical Physics*. 2006;124(16):164307.Wu, T., Werner, H. J., & Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.

*Journal of Chemical Physics*,*124*(16), 164307. doi:10.1063/1.2189223Wu, T., Werner, H. J., and Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.

*Journal of Chemical Physics*124, 164307.Wu, T., Werner, H.J., & Manthe, U., 2006. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.

*Journal of Chemical Physics*, 124(16), p 164307. T. Wu, H.J. Werner, and U. Manthe, “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”,

*Journal of Chemical Physics*, vol. 124, 2006, pp. 164307. Wu, T., Werner, H.J., Manthe, U.: Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics. 124, 164307 (2006).

Wu, T., Werner, H. J., and Manthe, Uwe. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”.

*Journal of Chemical Physics*124.16 (2006): 164307.
This data publication is cited in the following publications:

This publication cites the following data publications:

### 47 Citations in Europe PMC

Data provided by Europe PubMed Central.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE.,

PMID: 21280711

Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE.,

*J Chem Phys*134(4), 2011PMID: 21280711

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

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

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

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

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).

Banks ST, Clary DC.,

PMID: 19154018

Banks ST, Clary DC.,

*J Chem Phys*130(2), 2009PMID: 19154018

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.

Manthe U.,

PMID: 19206960

Manthe U.,

*J Chem Phys*130(5), 2009PMID: 19206960

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.

Corchado JC, Bravo JL, Espinosa-Garcia J.,

PMID: 19449928

Corchado JC, Bravo JL, Espinosa-Garcia J.,

*J Chem Phys*130(18), 2009PMID: 19449928

The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics.

Espinosa-García J, Nyman G, Corchado JC.,

PMID: 19449929

Espinosa-García J, Nyman G, Corchado JC.,

*J Chem Phys*130(18), 2009PMID: 19449929

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.

Banks ST, Tautermann CS, Remmert SM, Clary DC.,

PMID: 19655841

Banks ST, Tautermann CS, Remmert SM, Clary DC.,

*J Chem Phys*131(4), 2009PMID: 19655841

A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.

González J, Giménez X, Bofill JM.,

PMID: 19673552

González J, Giménez X, Bofill JM.,

*J Chem Phys*131(5), 2009PMID: 19673552

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.

Hammer T, Coutinho-Neto MD, Viel A, Manthe U.,

PMID: 20001026

Hammer T, Coutinho-Neto MD, Viel A, Manthe U.,

*J Chem Phys*131(22), 2009PMID: 20001026

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms.

Espinosa-García J.,

PMID: 18292862

Espinosa-García J.,

*Phys Chem Chem Phys*10(9), 2008PMID: 18292862

Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces.

Evenhuis CR, Manthe U.,

PMID: 18624513

Evenhuis CR, Manthe U.,

*J Chem Phys*129(2), 2008PMID: 18624513

Full dimensional time-dependent quantum dynamics study of the H + NH3 --> H2 + NH2 reaction.

Yang M.,

PMID: 18715077

Yang M.,

*J Chem Phys*129(6), 2008PMID: 18715077

Quasiclassical trajectory study of the SiH(4)+H-->SiH(3)+H(2) reaction on a global ab initio potential energy surface.

Wang M, Sun X, Bian W.,

PMID: 19044825

Wang M, Sun X, Bian W.,

*J Chem Phys*129(8), 2008PMID: 19044825

One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode.

Wang Y, Bowman JM.,

PMID: 19044995

Wang Y, Bowman JM.,

*J Chem Phys*129(12), 2008PMID: 19044995

Accurate quantum calculations of the reaction rates for H/D+CH4.

van Harrevelt R, Nyman G, Manthe U.,

PMID: 17343444

van Harrevelt R, Nyman G, Manthe U.,

*J Chem Phys*126(8), 2007PMID: 17343444

First ultraviolet absorption band of methane: an ab initio study.

van Harrevelt R.,

PMID: 17552768

van Harrevelt R.,

*J Chem Phys*126(20), 2007PMID: 17552768

A transition state wave packet study of the H+CH4 reaction.

Zhang L, Lu Y, Lee SY, Zhang DH.,

PMID: 18154388

Zhang L, Lu Y, Lee SY, Zhang DH.,

*J Chem Phys*127(23), 2007PMID: 18154388

Multidimensional reactive scattering with quantum trajectories: dynamics with Morse vibrational modes.

Babyuk D, Wyatt RE.,

PMID: 16942278

Babyuk D, Wyatt RE.,

*J Chem Phys*125(6), 2006PMID: 16942278

Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.

Xie Z, Bowman JM, Zhang X.,

PMID: 17029446

Xie Z, Bowman JM, Zhang X.,

*J Chem Phys*125(13), 2006PMID: 17029446

### 72 References

Data provided by Europe PubMed Central.

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

Dunning,

*J Comput Phys*90(), 1989

Kendall,

*J Comput Phys*96(), 1992

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Marquaire,

*Can J Chem*72(), 1994

Berlie,

*Can J Chem*32(), 1954

Back,

*Can J Chem*40(), 1962

AUTHOR UNKNOWN, 0

Arai,

*Radiat Phys Chem Oxf Engl 1993*17(), 1981

AUTHOR UNKNOWN, 0

### Export

0 Marked Publications### Web of Science

View record in Web of Science®### Sources

PMID: 16674135

PubMed | Europe PMC