# Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model

Welsch R, Manthe U (2014) *The Journal of Chemical Physics* 141(5).

Download

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

*Journal Article*|

*Original Article*|

*Published*|

*English*

No fulltext has been uploaded

Author

Department

Abstract

The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed. (C) 2014 AIP Publishing LLC.

Publishing Year

ISSN

eISSN

PUB-ID

### Cite this

Welsch R, Manthe U. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*. 2014;141(5).Welsch, R., & Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*,*141*(5). doi:10.1063/1.4891917Welsch, R., and Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*141.Welsch, R., & Manthe, U., 2014. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*, 141(5). R. Welsch and U. Manthe, “Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model”,

*The Journal of Chemical Physics*, vol. 141, 2014. Welsch, R., Manthe, U.: Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics. 141, (2014).

Welsch, Ralph, and Manthe, Uwe. “Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model”.

*The Journal of Chemical Physics*141.5 (2014).
This data publication is cited in the following publications:

This publication cites the following data publications:

### 22 Citations in Europe PMC

Data provided by Europe PubMed Central.

Quantum dynamics study of energy requirement on reactivity for the HBr + OH reaction with a negative-energy barrier.

Wang Y, Li Y, Wang D.,

PMID: 28071762

Wang Y, Li Y, Wang D.,

*Sci Rep*7(), 2017PMID: 28071762

On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.

Manthe U, Weike T.,

PMID: 28201897

Manthe U, Weike T.,

*J Chem Phys*146(6), 2017PMID: 28201897

Non-adiabatic effects in F + CHD3 reactive scattering.

Palma J, Manthe U.,

PMID: 28595412

Palma J, Manthe U.,

*J Chem Phys*146(21), 2017PMID: 28595412

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

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

Fu B, Shan X, Zhang DH, Clary DC.,

PMID: 29143835

Fu B, Shan X, Zhang DH, Clary DC.,

*Chem Soc Rev*46(24), 2017PMID: 29143835

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 reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

Zhao B, Sun Z, Guo H.,

PMID: 26874479

Zhao B, Sun Z, Guo H.,

*J Chem Phys*144(6), 2016PMID: 26874479

Recent Advances in Quantum Dynamics of Bimolecular Reactions.

Zhang DH, Guo H.,

PMID: 26980305

Zhang DH, Guo H.,

*Annu Rev Phys Chem*67(), 2016PMID: 26980305

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.

Qi J, Song H, Yang M, Palma J, Manthe U, Guo H.,

PMID: 27155615

Qi J, Song H, Yang M, Palma J, Manthe U, Guo H.,

*J Chem Phys*144(17), 2016PMID: 27155615

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

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

Greene SM, Shan X, Clary DC.,

PMID: 27369506

Greene SM, Shan X, Clary DC.,

*J Chem Phys*144(24), 2016PMID: 27369506

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

A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction.

Yan P, Wang Y, Li Y, Wang D.,

PMID: 25933760

Yan P, Wang Y, Li Y, Wang D.,

*J Chem Phys*142(16), 2015PMID: 25933760

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.

Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H.,

PMID: 26026442

Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H.,

*J Chem Phys*142(20), 2015PMID: 26026442

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

Zhao B, Sun Z, Guo H.,

PMID: 26133401

Zhao B, Sun Z, Guo H.,

*J Chem Phys*142(24), 2015PMID: 26133401

The multi-configurational time-dependent Hartree approach revisited.

Manthe U.,

PMID: 26133412

Manthe U.,

*J Chem Phys*142(24), 2015PMID: 26133412

A global full-dimensional potential energy surface and quasiclassical trajectory study of the O((1)D) + CH4 multichannel reaction.

Shao K, Fu B, Zhang DH.,

PMID: 26316049

Shao K, Fu B, Zhang DH.,

*Phys Chem Chem Phys*17(37), 2015PMID: 26316049

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

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

Zhang Z, Zhang DH.,

PMID: 25318724

Zhang Z, Zhang DH.,

*J Chem Phys*141(14), 2014PMID: 25318724

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

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

Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity.

Song H, Guo H.,

PMID: 25554155

Song H, Guo H.,

*J Chem Phys*141(24), 2014PMID: 25554155

### Export

0 Marked Publications### Web of Science

View record in Web of Science®### Sources

PMID: 25106559

PubMed | Europe PMC