Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction

Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Qi, Ji; Song, Hongwei; Yang, Minghui; Palma, Juliana; Manthe, UweUniBi; Guo, Hua
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Abstract / Bemerkung
The mode specific reactivity of the F + CHD3 -> HF + CD3 reaction is investigated using an eight-dimensional quantum dynamical model on a recently developed ab initio based full-dimensional potential energy surface. Our results indicate prominent resonance structures at low collision energies and absence of an energy threshold in reaction probabilities. It was also found that excitation of the C-D stretching or CD3 umbrella mode has a relatively small impact on reactivity. On the other hand, the excitation of the C-H vibration (v(1)) in CHD3 is shown to significantly increase the reactivity, which, like several recent quasi-classical trajectory studies, is at odds with the available experimental data. Possible sources of the disagreement are discussed. Published by AIP Publishing.
Erscheinungsjahr
2016
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
144
Ausgabe
17
Art.-Nr.
171101
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2904700

Zitieren

Qi J, Song H, Yang M, Palma J, Manthe U, Guo H. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2016;144(17): 171101.
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U., & Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17), 171101. doi:10.1063/1.4948547
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. 2016. “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”. JOURNAL OF CHEMICAL PHYSICS 144 (17): 171101.
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U., and Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144:171101.
Qi, J., et al., 2016. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101.
J. Qi, et al., “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 171101.
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U., Guo, H.: Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS. 144, : 171101 (2016).
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”. JOURNAL OF CHEMICAL PHYSICS 144.17 (2016): 171101.

12 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Imaging pair-correlated reaction cross sections in F + CH3D(νb = 0, 1) → CH2D(ν4 = 1) + HF(ν).
Yang CH, Hu LL, Liu K., Phys Chem Chem Phys 21(26), 2019
PMID: 29989118
A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory.
Chen J, Xu X, Liu S, Zhang DH., Phys Chem Chem Phys 20(14), 2018
PMID: 29564426
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
Understanding mode-specific dynamics in the local mode representation.
Song H, Yang M., Phys Chem Chem Phys 20(29), 2018
PMID: 30014087
Natural reaction channels in H + CHD3 → H2 + CD3.
Ellerbrock R, Mantheuwe U., Faraday Discuss 212(0), 2018
PMID: 30226505
Ion-Molecule Reaction Dynamics.
Meyer J, Wester R., Annu Rev Phys Chem 68(), 2017
PMID: 28463654
CH stretching excitation promotes its cleavage in the F + CHD3(ν1 = 1) → HF + CD3 reaction at low collision energies.
Zhang D, Yang J, Chen Z, Chen R, Jiang B, Dai D, Wu G, Zhang D, Yang X., Phys Chem Chem Phys 19(20), 2017
PMID: 28484767
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
Dynamics of transient species via anion photodetachment.
Continetti RE, Guo H., Chem Soc Rev 46(24), 2017
PMID: 29188835
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

64 References

Daten bereitgestellt von Europe PubMed Central.

Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces.
Czako G, Bowman JM., J Phys Chem A 118(16), 2014
PMID: 24597939
Perspective: Vibrational-induced steric effects in bimolecular reactions.
Liu K., J Chem Phys 142(8), 2015
PMID: 25725705
An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions.
Czako G, Bowman JM., Phys Chem Chem Phys 13(18), 2011
PMID: 21311810
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

AUTHOR UNKNOWN, 0
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

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Reactive resonance in a polyatomic reaction.
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
Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4-->HF+CH3 reaction.
Troya D, Millan J, Banos I, Gonzalez M., J Chem Phys 120(11), 2004
PMID: 15267389
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
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
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
New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction: kinetics and dynamics.
Espinosa-Garcia J, Bravo JL, Rangel C., J Phys Chem A 111(14), 2007
PMID: 17388340
Quasi-classical trajectory study of the F + CD4 reaction dynamics.
Espinosa-Garcia J., J Phys Chem A 111(18), 2007
PMID: 17432840
Reduced dimensionality quantum scattering calculations on the F + CH(4) --> FH + CH(3) reaction.
Nyman G, Espinosa-Garcia J., J Phys Chem A 111(47), 2007
PMID: 17979260
State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study.
Espinosa-Garcia J, Bravo JL., J Phys Chem A 112(27), 2008
PMID: 18549197
Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F + CH2D2 reaction.
Espinosa-Garcia J., J Chem Phys 130(5), 2009
PMID: 19206971
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
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
CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction.
Czako G, Bowman JM., J. Am. Chem. Soc. 131(48), 2009
PMID: 19908862
Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface.
Czako G, Bowman JM., J Chem Phys 131(24), 2009
PMID: 20059068
A five-dimensional quantum dynamics study of the F(2P) + CH4 reaction.
Chu T, Han K, Espinosa-Garcia J., J Chem Phys 131(24), 2009
PMID: 20059069
Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction.
Czako G, Shuai Q, Liu K, Bowman JM., J Chem Phys 133(13), 2010
PMID: 20942514

AUTHOR UNKNOWN, 0
Communication: probing the entrance channels of the X+CH4→HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X(-)-CH4.
Cheng M, Feng Y, Du Y, Zhu Q, Zheng W, Czako G, Bowman JM., J Chem Phys 134(19), 2011
PMID: 21599037
Reactive resonances in the F + CHD3 reaction--a quantum dynamics study.
von Horsten HF, Clary DC., Phys Chem Chem Phys 13(10), 2011
PMID: 21264397
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
Vibrationally resolved transition state spectroscopy of the F + H2 and F + CH4 reactions.
Yacovitch TI, Garand E, Kim JB, Hock C, Theis T, Neumark DM., Faraday Discuss. 157(), 2012
PMID: 23230779
Vibrational dynamics of the CH4·F- complex.
Wodraszka R, Palma J, Manthe U., J Phys Chem A 116(46), 2012
PMID: 22731911
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
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
Quantum dynamics study of the F + CH4 → HF + CH3 reaction on an ab initio potential energy surface.
Wang D, Czako G., J Phys Chem A 117(32), 2013
PMID: 23617790
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U., Angew. Chem. Int. Ed. Engl. 53(4), 2013
PMID: 24307593
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
Effect of CH stretching excitation on the reaction dynamics of F + CHD3 → DF + CHD2.
Yang J, Zhang D, Chen Z, Blauert F, Jiang B, Dai D, Wu G, Zhang D, Yang X., J Chem Phys 143(4), 2015
PMID: 26233138
A Quasiclassical Study of the F((2)P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface.
Palma J, Manthe U., J Phys Chem A 119(50), 2015
PMID: 26270126
Quasiclassical Trajectory Study on the Role of CH-Stretching Vibrational Excitation in the F((2)P) + CHD3(v(1)=0,1) Reactions.
Espinosa-Garcia J., J Phys Chem A 120(1), 2015
PMID: 26625910
Quasi-Bound States of the F·CH4 Complex.
Schapers D, Manthe U., J Phys Chem A 120(19), 2016
PMID: 26730978

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
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
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

AUTHOR UNKNOWN, 0
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

AUTHOR UNKNOWN, 0
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
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

AUTHOR UNKNOWN, 0
Observation of Feshbach resonances in the F + H2 --> HF + H reaction.
Qiu M, Ren Z, Che L, Dai D, Harich SA, Wang X, Yang X, Xu C, Xie D, Gustafsson M, Skodje RT, Sun Z, Zhang DH., Science 311(5766), 2006
PMID: 16527975
The rate of the F + H2 reaction at very low temperatures.
Tizniti M, Le Picard SD, Lique F, Berteloite C, Canosa A, Alexander MH, Sims IR., Nat Chem 6(2), 2014
PMID: 24451590
Modulations of Transition-State Control of State-to-State Dynamics in the F + H2O → HF + OH Reaction.
Zhao B, Guo H., J Phys Chem Lett 6(4), 2015
PMID: 26262484
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model.
Jiang B, Guo H., J Chem Phys 138(23), 2013
PMID: 23802948
The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple.
Guo H, Jiang B., Acc. Chem. Res. 47(12), 2014
PMID: 25393632

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
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
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
Effects of reactant rotational excitation on reactivity: perspectives from the sudden limit.
Jiang B, Li J, Guo H., J Chem Phys 140(3), 2014
PMID: 25669368
Communication: the origin of rotational enhancement effect for the reaction of H2O(+) + H2 (D2).
Li A, Li Y, Guo H, Lau KC, Xu Y, Xiong B, Chang YC, Ng CY., J Chem Phys 140(1), 2014
PMID: 24410213
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
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
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