# 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).

*Journal Article*|

*Published*|

*English*

No fulltext has been uploaded

Author

Abstract

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

This publication cites the following data publications:

### 41 Citations in Europe PMC

Data provided by Europe PubMed Central.

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

Greene SM, Shan X, Clary DC.,

PMID: 26931687

Greene SM, Shan X, Clary DC.,

*J Chem Phys*144(8), 2016PMID: 26931687

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

Wang Y, Li J, Chen L, Lu Y, Yang M, Guo H.,

PMID: 26493907

Wang Y, Li J, Chen L, Lu Y, Yang M, Guo H.,

*J Chem Phys*143(15), 2015PMID: 26493907

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

Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.

Zhou Y, Zhang DH.,

PMID: 25416891

Zhou Y, Zhang DH.,

*J Chem Phys*141(19), 2014PMID: 25416891

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

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

Accuracy of the centrifugal sudden approximation in the H + CHD₃ → H₂ + CD₃ reaction.

Zhang Z, Chen J, Liu S, Zhang DH.,

PMID: 24929385

Zhang Z, Chen J, Liu S, Zhang DH.,

*J Chem Phys*140(22), 2014PMID: 24929385

Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.

Zhao B, Zhang DH, Lee SY, Sun Z.,

PMID: 24784254

Zhao B, Zhang DH, Lee SY, Sun Z.,

*J Chem Phys*140(16), 2014PMID: 24784254

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

First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.

Westermann T, Manthe U.,

PMID: 22667549

Westermann T, Manthe U.,

*J Chem Phys*136(20), 2012PMID: 22667549

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

Gonzalez J, Gimenez X, Bofill JM.,

PMID: 19673552

Gonzalez J, Gimenez X, Bofill JM.,

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

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

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

PMID: 19449929

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

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

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

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

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

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

### 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