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 (2014)
Angewandte Chemie International Edition 53(4): 1122-1126.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Westermann, TillUniBi; Kim, Jongjin B.; Weichman, Marissa L.; Hock, Christian; Yacovitch, Tara I.; Palma, Juliana; Neumark, Daniel M.; Manthe, UweUniBi
Abstract / Bemerkung
Extending the fully quantum-state-resolved description of elementary chemical reactions beyond three or four atom systems is a crucial issue in fundamental chemical research. Reactions of methane with F, Cl, H or O are key examples that have been studied prominently. In particular, reactive resonances and nonintuitive mode-selective chemistry have been reported in experimental studies for the F+CH4HF+CH3 reaction. By investigating this reaction using transition-state spectroscopy, this joint theoretical and experimental study provides a clear picture of resonances in the F+CH4 system. This picture is deduced from high-resolution slow electron velocity-map imaging (SEVI) spectra and accurate full-dimensional (12D) quantum dynamics simulations in the picosecond regime.
Stichworte
potential-energy surfaces; photoelectron spectroscopy; ab initio calculations; molecular dynamics; van der Waals complexes
Erscheinungsjahr
2014
Zeitschriftentitel
Angewandte Chemie International Edition
Band
53
Ausgabe
4
Seite(n)
1122-1126
ISSN
1433-7851
Page URI
https://pub.uni-bielefeld.de/record/2656756

Zitieren

Westermann T, Kim JB, Weichman ML, et al. Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition. 2014;53(4):1122-1126.
Westermann, T., Kim, J. B., Weichman, M. L., Hock, C., Yacovitch, T. I., Palma, J., Neumark, D. M., et al. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. doi:10.1002/anie.201307822
Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., and Manthe, Uwe. 2014. “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”. Angewandte Chemie International Edition 53 (4): 1122-1126.
Westermann, T., Kim, J. B., Weichman, M. L., Hock, C., Yacovitch, T. I., Palma, J., Neumark, D. M., and Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition 53, 1122-1126.
Westermann, T., et al., 2014. Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), p 1122-1126.
T. Westermann, et al., “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”, Angewandte Chemie International Edition, vol. 53, 2014, pp. 1122-1126.
Westermann, T., Kim, J.B., Weichman, M.L., Hock, C., Yacovitch, T.I., Palma, J., Neumark, D.M., Manthe, U.: Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition. 53, 1122-1126 (2014).
Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., and Manthe, Uwe. “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”. Angewandte Chemie International Edition 53.4 (2014): 1122-1126.

16 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Unravelling the mechanisms of interference between overlapping resonances.
García-Vela A., Phys Chem Chem Phys 20(6), 2018
PMID: 29354814
Understanding mode-specific dynamics in the local mode representation.
Song H, Yang M., Phys Chem Chem Phys 20(29), 2018
PMID: 30014087
Dynamical resonances in chemical reactions.
Wang T, Yang T, Xiao C, Sun Z, Zhang D, Yang X, Weichman ML, Neumark DM., Chem Soc Rev 47(17), 2018
PMID: 29955737
Non-adiabatic effects in F + CHD3 reactive scattering.
Palma J, Manthe U., J Chem Phys 146(21), 2017
PMID: 28595412
Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy.
Weichman ML, DeVine JA, Babin MC, Li J, Guo L, Ma J, Guo H, Neumark DM., Nat Chem 9(10), 2017
PMID: 28937670
Dynamics of transient species via anion photodetachment.
Continetti RE, Guo H., Chem Soc Rev 46(24), 2017
PMID: 29188835
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
Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction.
Ray AW, Agarwal J, Shen BB, Schaefer HF, Continetti RE., Phys Chem Chem Phys 18(44), 2016
PMID: 27787530
Quantum dynamics of the photostability of pyrazine.
Sala M, Guérin S, Gatti F., Phys Chem Chem Phys 17(44), 2015
PMID: 26381824

43 References

Daten bereitgestellt von Europe PubMed Central.

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
Reactive resonance in a polyatomic reaction.
Shiu W, Lin JJ, Liu K., Phys. Rev. Lett. 92(10), 2004
PMID: 15089205
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
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
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
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

Wang, Chem. Sci. 1(), 2010
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
Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.
Czako G, Bowman JM., Proc. Natl. Acad. Sci. U.S.A. 109(21), 2012
PMID: 22566657
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
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
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
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
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

Wang, J. Chem. Phys. 119(), 2003

Meyer, Chem. Phys. Lett. 165(), 1990

Manthe, J. Chem. Phys. 97(), 1992
The transition state of the f + h2 reaction.
Manolopoulos DE, Stark K, Werner HJ, Arnold DW, Bradforth SE, Neumark DM., Science 262(5141), 1993
PMID: 17829631

Llorente, Annu. Rev. Phys. Chem. 43(), 1992

AUTHOR UNKNOWN, 0

Manthe, J. Chem. Phys. 105(), 1996

Meyer, 2009
High resolution photodetachment spectroscopy of negative ions via slow photoelectron imaging.
Osterwalder A, Nee MJ, Zhou J, Neumark DM., J Chem Phys 121(13), 2004
PMID: 15446927
Slow photoelectron velocity-map imaging spectroscopy of cold negative ions.
Hock C, Kim JB, Weichman ML, Yacovitch TI, Neumark DM., J Chem Phys 137(24), 2012
PMID: 23277929

Dribinski, Rev. Sci. Instrum. 73(), 2002

Wigner, Phys. Rev. 73(), 1948

Schiffel, Chem. Phys. 374(), 2010

Kosloff, J. Comput. Phys. 52(), 1983

Harris, J. Chem. Phys. 43(), 1965

Dickinson, J. Chem. Phys. 49(), 1968

Light, J. Chem. Phys. 82(), 1985
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