Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3

Ellerbrock R, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(24): 241104.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
DOI
Autor*in
Ellerbrock, RomanUniBi; Manthe, UweUniBi
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Abstract / Bemerkung
Quantum state-resolved reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction are calculated by accurate full-dimensional quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree approach and the quantum transition state concept. Reaction probabilities of various ro-vibrational states of the CHD3 reactant are investigated for vanishing total angular momentum. While the reactivity of the different vibrational states of CHD(3 )mostly follows intuitive patterns, an unusually large reaction probability is found for CHD3 molecules triply excited in the CD3 umbrella-bending vibration. This surprising reactivity can be explained by a Fermi resonance-type mixing of the single CH-stretch excited and the triple CD(3 )umbrella-bend excited vibrational states of CHD3 . These findings show that resonant energy transfer can significantly affect the mode-selective chemistry of CHD3 and result in counter-intuitive reactivity patterns. Published by AIP Publishing.
Erscheinungsjahr
2017
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
147
Ausgabe
24
Art.-Nr.
241104
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2917175

Zitieren

Ellerbrock R, Manthe U. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS. 2017;147(24): 241104.
Ellerbrock, R., & Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24), 241104. doi:10.1063/1.5018254
Ellerbrock, Roman, and Manthe, Uwe. 2017. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147 (24): 241104.
Ellerbrock, R., and Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147:241104.
Ellerbrock, R., & Manthe, U., 2017. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24): 241104.
R. Ellerbrock and U. Manthe, “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 241104.
Ellerbrock, R., Manthe, U.: Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS. 147, : 241104 (2017).
Ellerbrock, Roman, and Manthe, Uwe. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147.24 (2017): 241104.

52 References

Daten bereitgestellt von Europe PubMed Central.


AUTHOR UNKNOWN, 0
Do vibrational excitations of CHD3 preferentially promote reactivity toward the chlorine atom?
Yan S, Wu YT, Zhang B, Yue XF, Liu K., Science 316(5832), 2007
PMID: 17588925
Tracking the energy flow along the reaction path.
Yan S, Wu YT, Liu K., Proc. Natl. Acad. Sci. U.S.A. 105(35), 2008
PMID: 18664573
Steric control of the reaction of CH stretch-excited CHD3 with chlorine atom.
Wang F, Lin JS, Liu K., Science 331(6019), 2011
PMID: 21330543
State-specific correlation of coincident product pairs in the F + CD4 reaction.
Lin JJ, Zhou J, Shiu W, Liu K., Science 300(5621), 2003
PMID: 12738861
Reactive resonance in a polyatomic reaction.
Shiu W, Lin JJ, Liu K., Phys. Rev. Lett. 92(10), 2004
PMID: 15089205
CH stretching excitation in the early barrier F + CHD3 reaction inhibits CH bond cleavage.
Zhang W, Kawamata H, Liu K., Science 325(5938), 2009
PMID: 19608914
Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction.
Zhang W, Zhou Y, Wu G, Lu Y, Pan H, Fu B, Shuai Q, Liu L, Liu S, Zhang L, Jiang B, Dai D, Lee SY, Xie Z, Xie Z, Braams BJ, Bowman JM, Collins MA, Zhang DH, Yang X., Proc. Natl. Acad. Sci. U.S.A. 107(29), 2010
PMID: 20615988

AUTHOR UNKNOWN, 0
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
An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction.
Liu R, Xiong H, Yang M., J Chem Phys 137(17), 2012
PMID: 23145723
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., J Chem Phys 142(20), 2015
PMID: 26026442
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., J Chem Phys 135(2), 2011
PMID: 21766948
Accuracy of the centrifugal sudden approximation in the H + CHD₃ → H₂ + CD₃ reaction.
Zhang Z, Chen J, Liu S, Zhang DH., J Chem Phys 140(22), 2014
PMID: 24929385
Effects of reagent rotational excitation on the H + CHD₃ → H₂ + CD₃ reaction: a seven dimensional time-dependent wave packet study.
Zhang Z, Zhang DH., J Chem Phys 141(14), 2014
PMID: 25318724
Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H., J Chem Phys 144(17), 2016
PMID: 27155615
Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction.
Zhang Z, Zhou Y, Zhang DH, Czako G, Bowman JM., J Phys Chem Lett 3(23), 2012
PMID: 26290965
An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.
Liu N, Yang M., J Chem Phys 143(13), 2015
PMID: 26450312
Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.
Liu R, Wang F, Jiang B, Czako G, Yang M, Liu K, Guo H., J Chem Phys 141(7), 2014
PMID: 25149789
Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface.
Liu R, Yang M, Czako G, Bowman JM, Li J, Guo H., J Phys Chem Lett 3(24), 2012
PMID: 26291110
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., J Chem Phys 142(16), 2015
PMID: 25933760
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., J Chem Phys 132(19), 2010
PMID: 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., J Chem Phys 133(17), 2010
PMID: 21054023
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., J Chem Phys 141(5), 2014
PMID: 25106559
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., J Chem Phys 141(17), 2014
PMID: 25381520
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., J Chem Phys 142(6), 2015
PMID: 25681908

AUTHOR UNKNOWN, 0
Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering.
Welsch R, Manthe U., J Phys Chem Lett 6(3), 2015
PMID: 26261943
How Is C-H Vibrational Energy Redistributed in F + CHD3(ν1 = 1) → HF + CD3?
Yang J, Zhang D, Jiang B, Dai D, Wu G, Zhang D, Yang X., J Phys Chem Lett 5(11), 2014
PMID: 26273855
A Quasiclassical Study of the F((2)P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface.
Palma J, Manthe U., J Phys Chem A 119(50), 2015
PMID: 26270126

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

AUTHOR UNKNOWN, 0
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: a transition-state-based approach.
Huarte-Larranaga F, Manthe U., J Chem Phys 123(20), 2005
PMID: 16351247
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
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., J Chem Phys 132(8), 2010
PMID: 20192286

AUTHOR UNKNOWN, 0
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
Manthe U., J Chem Phys 128(16), 2008
PMID: 18447430
The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029

AUTHOR UNKNOWN, 0
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
Recent Advances in Quantum Dynamics of Bimolecular Reactions.
Zhang DH, Guo H., Annu Rev Phys Chem 67(), 2016
PMID: 26980305
Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity.
Liu K., Annu Rev Phys Chem 67(), 2016
PMID: 26980310

AUTHOR UNKNOWN, 0
Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®
Quellen

PMID: 29289128
PubMed | Europe PMC

Suchen in

Google Scholar