Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations
Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 224303.
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Abstract / Bemerkung
Initial state-selected reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction starting from various different ro-vibrational states of CHD3 are studied by accurate full-dimensional (12D) quantum dynamics calculation for vanishing total angular momentum (J = 0). The calculations employ the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. First results focusing on fundamental excitations and the reactivity borrowing effect were communicated recently [R. Ellerbrock and U. Manthe, J. Chem. Phys. 147, 241104 (2017)]. In the present work, all vibrational states of the methane reactant are considered. It is found that energy deposited in overtones and combination bands is less efficient in promoting reactivity than expected from separable or sudden models. Furthermore, the effects of rotational excitation on the reactivity are studied in detail. Published by AIP Publishing.
Erscheinungsjahr
2018
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
148
Ausgabe
22
Art.-Nr.
224303
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2921234
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Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 224303.
Ellerbrock, R., & Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22), 224303. doi:10.1063/1.5037797
Ellerbrock, Roman, and Manthe, Uwe. 2018. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148 (22): 224303.
Ellerbrock, R., and Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148:224303.
Ellerbrock, R., & Manthe, U., 2018. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22): 224303.
R. Ellerbrock and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 224303.
Ellerbrock, R., Manthe, U.: Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 148, : 224303 (2018).
Ellerbrock, Roman, and Manthe, Uwe. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148.22 (2018): 224303.
1 Zitation in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
Low-Temperature Thermal Rate Constants for the Water Formation Reaction H2 +OH from Rigorous Quantum Dynamics Calculations.
Welsch R., Angew Chem Int Ed Engl 57(40), 2018
PMID: 30109753
Welsch R., Angew Chem Int Ed Engl 57(40), 2018
PMID: 30109753
75 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
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
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
Wang F, Lin JS, Liu K., Science 331(6019), 2011
PMID: 21330543
Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.
Pan H, Wang F, Czako G, Liu K., Nat Chem 9(12), 2017
PMID: 29168481
Pan H, Wang F, Czako G, Liu K., Nat Chem 9(12), 2017
PMID: 29168481
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
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
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
Zhang W, Kawamata H, Liu K., Science 325(5938), 2009
PMID: 19608914
AUTHOR UNKNOWN, 0
Correlated Dynamics of the O((3)P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study.
Zhang B, Liu K, Czako G., J Phys Chem A 119(28), 2014
PMID: 25455856
Zhang B, Liu K, Czako G., J Phys Chem A 119(28), 2014
PMID: 25455856
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
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
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
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
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
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
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
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
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
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
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
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
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
Yan P, Wang Y, Li Y, Wang D., J Chem Phys 142(16), 2015
PMID: 25933760
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction.
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
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
Schiffel G, Manthe U., J Chem Phys 132(8), 2010
PMID: 20192286
Full-dimensional quantum reaction rate calculations for H + CH(4) → H(2) + CH(3) on a recent potential energy surface.
Schiffel G, Manthe U, Nyman G., J Phys Chem A 114(36), 2010
PMID: 20518477
Schiffel G, Manthe U, Nyman G., J Phys Chem A 114(36), 2010
PMID: 20518477
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., J Chem Phys 137(24), 2012
PMID: 23277927
Welsch R, Manthe U., J Chem Phys 137(24), 2012
PMID: 23277927
Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
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
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
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
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
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
Welsch R, Manthe U., J Chem Phys 142(6), 2015
PMID: 25681908
AUTHOR UNKNOWN, 0
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
PMID: 29289128
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
PMID: 29289128
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
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
Manthe U., J Chem Phys 128(16), 2008
PMID: 18447430
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
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
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
Manthe U, Ellerbrock R., J Chem Phys 144(20), 2016
PMID: 27250291
Manthe U, Ellerbrock R., J Chem Phys 144(20), 2016
PMID: 27250291
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
Huarte-Larranaga F, Manthe U., J Chem Phys 123(20), 2005
PMID: 16351247
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., J Chem Phys 135(8), 2011
PMID: 21895164
Jiang B, Xie D, Guo H., J Chem Phys 135(8), 2011
PMID: 21895164
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
Welsch R, Huarte-Larranaga F, Manthe U., J Chem Phys 136(6), 2012
PMID: 22360179
AUTHOR UNKNOWN, 0
Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 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., J Chem Phys 140(23), 2014
PMID: 24952526
Zhao B, Sun Z, Guo H., J Chem Phys 140(23), 2014
PMID: 24952526
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
Welsch R, Manthe U., J Phys Chem Lett 6(3), 2015
PMID: 26261943
AUTHOR UNKNOWN, 0
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
van Harrevelt R, Manthe U., J Chem Phys 123(6), 2005
PMID: 16122299
van Harrevelt R, Manthe U., J Chem Phys 123(6), 2005
PMID: 16122299
AUTHOR UNKNOWN, 0
Control of mode/bond selectivity and product energy disposal by the transition state: X + H2O (X = H, F, O(3P), and Cl) reactions.
Jiang B, Guo H., J. Am. Chem. Soc. 135(40), 2013
PMID: 24044369
Jiang B, Guo H., J. Am. Chem. Soc. 135(40), 2013
PMID: 24044369
AUTHOR UNKNOWN, 0
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