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 (2010)
JOURNAL OF CHEMICAL PHYSICS 132(8): 84103.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Schiffel, GerdUniBi; Manthe, UweUniBi
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Erscheinungsjahr
2010
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
132
Ausgabe
8
Art.-Nr.
84103
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1896991

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Schiffel G, Manthe U. Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 2010;132(8): 84103.
Schiffel, G., & Manthe, U. (2010). Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS, 132(8), 84103. https://doi.org/10.1063/1.3304920
Schiffel, Gerd, and Manthe, Uwe. 2010. “Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 132 (8): 84103.
Schiffel, G., and Manthe, U. (2010). Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS 132:84103.
Schiffel, G., & Manthe, U., 2010. Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS, 132(8): 84103.
G. Schiffel and U. Manthe, “Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, : 84103.
Schiffel, G., Manthe, U.: Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 132, : 84103 (2010).
Schiffel, Gerd, and Manthe, Uwe. “Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 132.8 (2010): 84103.

44 Zitationen in Europe PMC

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On regularizing the MCTDH equations of motion.
Meyer HD, Wang H., J Chem Phys 148(12), 2018
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A general formulation of the quasiclassical trajectory method for reduced-dimensionality reaction dynamics calculations.
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Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.
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Manthe U, Weike T., J Chem Phys 146(6), 2017
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Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
Manthe U., J Phys Condens Matter 29(25), 2017
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Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
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Greene SM, Shan X, Clary DC., J Chem Phys 144(8), 2016
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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
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Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.
Greene SM, Shan X, Clary DC., J Chem Phys 144(24), 2016
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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
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A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.
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The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
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Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.
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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., J Chem Phys 140(16), 2014
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Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.
Eisfeld W, Vieuxmaire O, Viel A., J Chem Phys 140(22), 2014
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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
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Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
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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
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
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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
Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.
Zhou Y, Zhang DH., J Chem Phys 141(19), 2014
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Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0).
Liu S, Chen J, Zhang Z, Zhang DH., J Chem Phys 138(1), 2013
PMID: 23298021
Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.
Li Y, Suleimanov YV, Li J, Green WH, Guo H., J Chem Phys 138(9), 2013
PMID: 23485294
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
Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: general formulation and removal of singularities.
Ndong M, Nauts A, Joubert-Doriol L, Meyer HD, Gatti F, Lauvergnat D., J Chem Phys 139(20), 2013
PMID: 24289344
State-to-state reaction probabilities within the quantum transition state framework.
Welsch R, Huarte-Larrañaga F, Manthe U., J Chem Phys 136(6), 2012
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A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-).
Palma J, Manthe U., J Chem Phys 137(4), 2012
PMID: 22852617
Incorporation of quantum effects for selected degrees of freedom into the trajectory-based dynamics using spatial domains.
Garashchuk S, Volkov MV., J Chem Phys 137(7), 2012
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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
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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
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Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.
Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE., J Chem Phys 134(4), 2011
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Reactive resonances in the F + CHD3 reaction--a quantum dynamics study.
von Horsten HF, Clary DC., Phys Chem Chem Phys 13(10), 2011
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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
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A method to compute probability current in generic coordinates.
Nadal-Ferret M, Gelabert R, Moreno M, Lluch JM., J Chem Phys 134(7), 2011
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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
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von Horsten HF, Banks ST, Clary DC., J Chem Phys 135(9), 2011
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Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
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Schiffel G, Manthe U., J Chem Phys 132(19), 2010
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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

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