Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3

Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 191101.

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
19
Art.-Nr.
191101
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1896988

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Schiffel G, Manthe U. Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS. 2010;132(19): 191101.
Schiffel, G., & Manthe, U. (2010). Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS, 132(19), 191101. https://doi.org/10.1063/1.3428622
Schiffel, Gerd, and Manthe, Uwe. 2010. “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”. JOURNAL OF CHEMICAL PHYSICS 132 (19): 191101.
Schiffel, G., and Manthe, U. (2010). Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS 132:191101.
Schiffel, G., & Manthe, U., 2010. Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS, 132(19): 191101.
G. Schiffel and U. Manthe, “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, : 191101.
Schiffel, G., Manthe, U.: Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS. 132, : 191101 (2010).
Schiffel, Gerd, and Manthe, Uwe. “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”. JOURNAL OF CHEMICAL PHYSICS 132.19 (2010): 191101.

41 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

On regularizing the MCTDH equations of motion.
Meyer HD, Wang H., J Chem Phys 148(12), 2018
PMID: 29604814
Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations.
Ellerbrock R, Manthe U., J Chem Phys 148(22), 2018
PMID: 29907049
On regularizing the ML-MCTDH equations of motion.
Wang H, Meyer HD., J Chem Phys 149(4), 2018
PMID: 30068178
Natural reaction channels in H + CHD3 → H2 + CD3.
Ellerbrock R, Mantheuwe U., Faraday Discuss 212(0), 2018
PMID: 30226505
Spiers Memorial Lecture. Introductory lecture: quantum dynamics of chemical reactions.
Clary DC., Faraday Discuss 212(0), 2018
PMID: 30295301
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.
Manthe U, Weike T., J Chem Phys 146(6), 2017
PMID: 28201897
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
Manthe U., J Phys Condens Matter 29(25), 2017
PMID: 28430111
Non-adiabatic effects in F + CHD3 reactive scattering.
Palma J, Manthe U., J Chem Phys 146(21), 2017
PMID: 28595412
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.
Zhao B, Manthe U., J Chem Phys 147(14), 2017
PMID: 29031274
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.
Fu B, Shan X, Zhang DH, Clary DC., Chem Soc Rev 46(24), 2017
PMID: 29143835
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
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
Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH3 → O + CH4 reaction.
Yan P, Meng F, Wang Y, Wang D., Phys Chem Chem Phys 17(7), 2015
PMID: 25599813
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
The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
PMID: 26133412
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
PMID: 24784254
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
Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
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
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
PMID: 25416891
Dynamics in the quantum/classical limit based on selective use of the quantum potential.
Garashchuk S, Dell'Angelo D, Rassolov VA., J Chem Phys 141(23), 2014
PMID: 25527919
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
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H.
Cvitaš MT, Althorpe SC., J Chem Phys 139(6), 2013
PMID: 23947855
An extension of the grid empowered molecular simulator to quantum reactive scattering.
Rampino S, Faginas Lago N, Laganà A, Huarte-Larrañaga F., J Comput Chem 33(6), 2012
PMID: 22213017
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde.
Hammer T, Manthe U., J Chem Phys 136(5), 2012
PMID: 22320723
State-to-state reaction probabilities within the quantum transition state framework.
Welsch R, Huarte-Larrañaga F, Manthe U., J Chem Phys 136(6), 2012
PMID: 22360179
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.
Wodraszka R, Manthe U., J Chem Phys 136(12), 2012
PMID: 22462847
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
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
State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).
Cvitaš MT, Althorpe SC., J Chem Phys 134(2), 2011
PMID: 21241101
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
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
Bowman JM, Czakó G, Fu B., Phys Chem Chem Phys 13(18), 2011
PMID: 21399779
Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.
Hammer T, Manthe U., J Chem Phys 134(22), 2011
PMID: 21682512
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
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
Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U., J Chem Phys 135(18), 2011
PMID: 22088047
Cross sections and rate constants for OH + H2 reaction on three different potential energy surfaces for ro-vibrationally excited reagents.
Bhattacharya S, Panda AN, Meyer HD., J Chem Phys 135(19), 2011
PMID: 22112077
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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