Natural reaction channels in H+ CHD3 H-2 + CD3
Ellerbrock R, Mantheuwe U (2018)
FARADAY DISCUSSIONS 212: 217-235.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Autor*in
Ellerbrock, RomanUniBi;
Mantheuwe, Uwe
Einrichtung
Abstract / Bemerkung
Natural reaction channels are defined by the singular value decomposition of the S-matrix and can be interpreted as pathways through the transition state of the reaction. Here, the reaction probabilities and asymptotic state distributions associated with the natural reaction channels of the H + CHD3 H-2 + CD3 reactions are presented. The analysis is based on accurate quantum dynamics data obtained by full-dimensional (multi-layer) multi-configurational time-dependent Hartree (MCTDH) calculations using the quantum transition state framework and a high-level ab initio potential energy surface. The reaction starting from several different initial ro-vibrational states is investigated. The results provide interesting insights into symmetry-related differences between the mode-selective chemistry of CH4 and CHD3. The presence of localized vibrational modes in CHD3 is found to limit the loss of memory effect seen in the H + CH4 H-2 + CH3 reaction and to give rise to spectator behavior of the selected modes. Furthermore, the recently found reactivity borrowing effect, which results from a Fermi resonance-type state mixing of the triple umbrella excited and single C-H-stretch excited states of CHD3, is investigated. Here, the natural reaction channel analysis provides detailed information on the resonant energy transfer in the entrance channel of the reaction and the correlation between the asymptotic states of the reactants and the vibrational states of the activated complex.
Erscheinungsjahr
2018
Zeitschriftentitel
FARADAY DISCUSSIONS
Band
212
Seite(n)
217-235
ISSN
1359-6640
eISSN
1364-5498
Page URI
https://pub.uni-bielefeld.de/record/2933530
Zitieren
Ellerbrock R, Mantheuwe U. Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS. 2018;212:217-235.
Ellerbrock, R., & Mantheuwe, U. (2018). Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS, 212, 217-235. doi:10.1039/c8fd00081f
Ellerbrock, Roman, and Mantheuwe, Uwe. 2018. “Natural reaction channels in H+ CHD3 H-2 + CD3”. FARADAY DISCUSSIONS 212: 217-235.
Ellerbrock, R., and Mantheuwe, U. (2018). Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS 212, 217-235.
Ellerbrock, R., & Mantheuwe, U., 2018. Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS, 212, p 217-235.
R. Ellerbrock and U. Mantheuwe, “Natural reaction channels in H+ CHD3 H-2 + CD3”, FARADAY DISCUSSIONS, vol. 212, 2018, pp. 217-235.
Ellerbrock, R., Mantheuwe, U.: Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS. 212, 217-235 (2018).
Ellerbrock, Roman, and Mantheuwe, Uwe. “Natural reaction channels in H+ CHD3 H-2 + CD3”. FARADAY DISCUSSIONS 212 (2018): 217-235.
Daten bereitgestellt von European Bioinformatics Institute (EBI)
Zitationen in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
96 References
Daten bereitgestellt von Europe PubMed Central.
Vibrational control in the reaction of methane with atomic chlorine.
Kim ZH, Bechtel HA, Zare RN., J. Am. Chem. Soc. 123(50), 2001
PMID: 11741451
Kim ZH, Bechtel HA, Zare RN., J. Am. Chem. Soc. 123(50), 2001
PMID: 11741451
Kim, J. Chem. Phys. 117(), 2002
Yoon, J. Chem. Phys. 116(), 2002
Yoon, J. Chem. Phys. 119(), 2003
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
Imaging the pair-correlated dynamics and isotope effects of the Cl + CH2D2 reaction.
Wu YT, Liu K., J Chem Phys 129(15), 2008
PMID: 19045188
Wu YT, Liu K., J Chem Phys 129(15), 2008
PMID: 19045188
Unravelling the reactivity of antisymmetric stretch-excited CH4 with Cl by-product pair-correlation measurements.
Kawamata H, Tauro S, Liu K., Phys Chem Chem Phys 10(30), 2008
PMID: 18654676
Kawamata H, Tauro S, Liu K., Phys Chem Chem Phys 10(30), 2008
PMID: 18654676
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
Vibrational Enhancement Factor of the Cl + CHD3(v1 = 1) Reaction: Rotational-Probe Effects.
Wang F, Lin JS, Cheng Y, Liu K., J Phys Chem Lett 4(2), 2013
PMID: 26283442
Wang F, Lin JS, Cheng Y, Liu K., J Phys Chem Lett 4(2), 2013
PMID: 26283442
Revealing the stereospecific chemistry of the reaction of Cl with aligned CHD₃(ν₁ = 1).
Wang F, Liu K, Rakitzis TP., Nat Chem 4(8), 2012
PMID: 22824895
Wang F, Liu K, Rakitzis TP., Nat Chem 4(8), 2012
PMID: 22824895
Vibrational Enhancement Factor of the Cl + CHD3(v1 = 1) Reaction: Rotational-Probe Effects.
Wang F, Lin JS, Cheng Y, Liu K., J Phys Chem Lett 4(2), 2013
PMID: 26283442
Wang F, Lin JS, Cheng Y, Liu K., J Phys Chem Lett 4(2), 2013
PMID: 26283442
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
Zhou, J. Chem. Phys. 119(), 2003
Zhou, J. Chem. Phys. 119(), 2003
Zhou, J. Chem. Phys. 119(), 2003
Rotationally selected product pair correlation in F+CD(4)-->DF(nu('))+CD(3)(nu=0,N).
Zhou J, Shiu W, Lin JJ, Liu K., J Chem Phys 120(13), 2004
PMID: 15267466
Zhou J, Shiu W, Lin JJ, Liu K., J Chem Phys 120(13), 2004
PMID: 15267466
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
Observation of a reactive resonance in the integral cross section of a six-atom reaction: F+CHD3.
Zhou J, Lin JJ, Liu K., J Chem Phys 121(2), 2004
PMID: 15260609
Zhou J, Lin JJ, Liu K., J Chem Phys 121(2), 2004
PMID: 15260609
Rotationally selected product pair correlation: F+CD4 --> DF(nu')+CD3(nu2 = 0 and 2, N).
Zhou J, Shiu W, Lin JJ, Liu K., J Chem Phys 124(10), 2006
PMID: 16542081
Zhou J, Shiu W, Lin JJ, Liu K., J Chem Phys 124(10), 2006
PMID: 16542081
State-correlation matrix of the product pair from F + CD(4)--> DF(nu') + CD(3)(0 v(2) 0 0).
Zhou J, Lin JJ, Shiu W, Liu K., Phys Chem Chem Phys 8(25), 2006
PMID: 16880913
Zhou J, Lin JJ, Shiu W, Liu K., Phys Chem Chem Phys 8(25), 2006
PMID: 16880913
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
Harper, J. Chem. Phys. 113(), 2000
Imaging the pair-correlated excitation function: The F+CH4-->HF(v')+CH3(nu=0) reaction.
Shiu W, Lin JJ, Liu K, Wu M, Parker DH., J Chem Phys 120(1), 2004
PMID: 15267267
Shiu W, Lin JJ, Liu K, Wu M, Parker DH., J Chem Phys 120(1), 2004
PMID: 15267267
Imaging the effects of the antisymmetric stretch excitation of CH4 in the reaction with F atom.
Kawamata H, Zhang W, Liu K., Faraday Discuss. 157(), 2012
PMID: 23230765
Kawamata H, Zhang W, Liu K., Faraday Discuss. 157(), 2012
PMID: 23230765
Imaging the effects of bend-excitation in the F + CD4(vb=0,1) → DF(v) + CD3(v2=1,2) reactions.
Wang F, Liu K., J Phys Chem A 117(36), 2013
PMID: 23480576
Wang F, Liu K., J Phys Chem A 117(36), 2013
PMID: 23480576
On the signal depletion induced by stretching excitation of methane in the reaction with the F atom.
Cheng Y, Pan H, Wang F, Liu K., Phys Chem Chem Phys 16(2), 2014
PMID: 24048150
Cheng Y, Pan H, Wang F, Liu K., Phys Chem Chem Phys 16(2), 2014
PMID: 24048150
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
Yang J, Zhang D, Jiang B, Dai D, Wu G, Zhang D, Yang X., J Phys Chem Lett 5(11), 2014
PMID: 26273855
Wang, Chem. Sci. 1(), 2010
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
An ab initio potential surface describing abstraction and exchange for H+CH4.
Zhang X, Braams BJ, Bowman JM., J Chem Phys 124(2), 2006
PMID: 16422563
Zhang X, Braams BJ, Bowman JM., J Chem Phys 124(2), 2006
PMID: 16422563
Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.
Xie Z, Bowman JM, Zhang X., J Chem Phys 125(13), 2006
PMID: 17029446
Xie Z, Bowman JM, Zhang X., J Chem Phys 125(13), 2006
PMID: 17029446
Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface.
Czako G, Bowman JM., Science 334(6054), 2011
PMID: 22021853
Czako G, Bowman JM., Science 334(6054), 2011
PMID: 22021853
Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.
Czako G, Bowman JM., J Chem Phys 136(4), 2012
PMID: 22299871
Czako G, Bowman JM., J Chem Phys 136(4), 2012
PMID: 22299871
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.
Czako G, Shepler BC, Braams BJ, Bowman JM., J Chem Phys 130(8), 2009
PMID: 19256605
Czako G, Shepler BC, Braams BJ, Bowman JM., J Chem Phys 130(8), 2009
PMID: 19256605
Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy surface.
Castillo JF, Aoiz FJ, Banares L, Martinez-Nunez E, Fernandez-Ramos A, Vazquez S., J Phys Chem A 109(38), 2005
PMID: 16834242
Castillo JF, Aoiz FJ, Banares L, Martinez-Nunez E, Fernandez-Ramos A, Vazquez S., J Phys Chem A 109(38), 2005
PMID: 16834242
Yang, J. Chem. Phys. 117(), 2002
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
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
Liu S, Chen J, Zhang Z, Zhang DH., J Chem Phys 138(1), 2013
PMID: 23298021
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
Huarte-Larrañaga, J. Chem. Phys. 113(), 2000
Huarte-Larrañaga, J. Phys. Chem. A 105(), 2001
Huarte-Larrañaga, J. Chem. Phys. 116(), 2002
Wu, J. Chem. Phys. 119(), 2003
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
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
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
Ellerbrock, Chem. Phys. 482(), 2017
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
Huarte-Larrañaga, J. Chem. Phys. 117(), 2002
Yamamoto, J. Chem. Phys. 33(), 1960
Miller, J. Chem. Phys. 61(), 1974
Miller, J. Chem. Phys. 79(), 1983
Manthe, J. Chem. Phys. 99(), 1993
Manthe, J. Chem. Phys. 102(), 1995
Thompson, J. Chem. Phys. 102(), 1995
Manthe, Chem. Phys. Lett. 241(), 1995
Manthe, Chem. Phys. Lett. 252(), 1996
Zhang, J. Chem. Phys. 104(), 1996
Matzkies, J. Chem. Phys. 106(), 1997
Wang, J. Chem. Phys. 107(), 1997
Matzkies, J. Chem. Phys. 108(), 1998
Matzkies, J. Chem. Phys. 110(), 1999
Matzkies, J. Chem. Phys. 112(), 2000
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
Welsch, Mol. Phys. 110(), 2012
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
Meyer, Chem. Phys. Lett. 165(), 1990
Manthe, J. Chem. Phys. 97(), 1992
Wang, J. Chem. Phys. 119(), 2003
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
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
Schinke, 1999
Bowman, J. Phys. Chem. 95(), 1991
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.
Zhao B, Manthe U., J Chem Phys 147(14), 2017
PMID: 29031274
Zhao B, Manthe U., J Chem Phys 147(14), 2017
PMID: 29031274
Non-adiabatic effects in F + CHD3 reactive scattering.
Palma J, Manthe U., J Chem Phys 146(21), 2017
PMID: 28595412
Palma J, Manthe U., J Chem Phys 146(21), 2017
PMID: 28595412
State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.
Zhao B, Sun Z, Guo H., J. Am. Chem. Soc. 137(50), 2015
PMID: 26613942
Zhao B, Sun Z, Guo H., J. Am. Chem. Soc. 137(50), 2015
PMID: 26613942
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Quellen
PMID: 30226505
PubMed | Europe PMC
Suchen in