Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3

Nyman G, van Harrevelt R, Manthe U (2007)
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Nyman, Gunnar; van Harrevelt, Rob; Manthe, UweUniBi
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Erscheinungsjahr
2007
Zeitschriftentitel
JOURNAL OF PHYSICAL CHEMISTRY A
Band
111
Ausgabe
41
Seite(n)
10331-10337
ISSN
1089-5639
eISSN
1520-5215
Page URI
https://pub.uni-bielefeld.de/record/1897019

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Nyman G, van Harrevelt R, Manthe U. Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A. 2007;111(41):10331-10337.
Nyman, G., van Harrevelt, R., & Manthe, U. (2007). Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A, 111(41), 10331-10337. https://doi.org/10.1021/jp071892t
Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. 2007. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41): 10331-10337.
Nyman, G., van Harrevelt, R., and Manthe, U. (2007). Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111, 10331-10337.
Nyman, G., van Harrevelt, R., & Manthe, U., 2007. Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A, 111(41), p 10331-10337.
G. Nyman, R. van Harrevelt, and U. Manthe, “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, 2007, pp. 10331-10337.
Nyman, G., van Harrevelt, R., Manthe, U.: Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A. 111, 10331-10337 (2007).
Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111.41 (2007): 10331-10337.

24 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
Manthe U., J Phys Condens Matter 29(25), 2017
PMID: 28430111
An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.
Greene SM, Shan X, Clary DC., J Chem Phys 144(8), 2016
PMID: 26931687
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
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
The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
PMID: 26133412
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., J Chem Phys 143(15), 2015
PMID: 26493907
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
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
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 full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-).
Palma J, Manthe U., J Chem Phys 137(4), 2012
PMID: 22852617
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
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
Generalized CC-TDSCF and LCSA: The system-energy representation.
López-López S, Nest M, Martinazzo R., J Chem Phys 134(1), 2011
PMID: 21218992
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
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
Analysis of the continuous-configuration time-dependent self-consistent field method applied to system-bath dynamics.
López-López S, Nest M., J Chem Phys 132(10), 2010
PMID: 20232943
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
Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).
Banks ST, Clary DC., J Chem Phys 130(2), 2009
PMID: 19154018
The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics.
Espinosa-García J, Nyman G, Corchado JC., J Chem Phys 130(18), 2009
PMID: 19449929
An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.
Banks ST, Tautermann CS, Remmert SM, Clary DC., J Chem Phys 131(4), 2009
PMID: 19655841
The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029

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