Fermi resonance controlled product branching in the H plus HOD reaction

Zhao B, Manthe U, Guo H (2018)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Zhao, Bin; Manthe, UweUniBi; Guo, Hua
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Abstract / Bemerkung
Accurate full-dimensional quantum state-to-state reaction probabilities and integral cross sections are calculated for the title reaction. Product vibrational state distributions are studied for the HOD reactant in various vibrational states. The correlation of initial reactant vibrational excitation with product channel branching and product vibrational state distribution is analyzed in detail. In particular, the effect of bending vibrational excitation on the reactivity is studied. While results for the HOD reactant in the fundamentally excited bending vibrational state confirm intuitive expectation with minor enhancement for both product channels, a surprising effect is found for HOD in the first overtone of bending vibration. Here, the reactivity towards breaking the OD bond is significantly enhanced. This finding can be explained by the state-mixing caused by a 1:2 Fermi resonance between the fundamental OD stretch and the first overtone of the bend. The results highlight the importance of a proper analysis of the initial vibrational state.
Erscheinungsjahr
2018
Zeitschriftentitel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Band
20
Ausgabe
25
Seite(n)
17029-17037
ISSN
1463-9076
eISSN
1463-9084
Page URI
https://pub.uni-bielefeld.de/record/2930266

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Zhao B, Manthe U, Guo H. Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2018;20(25):17029-17037.
Zhao, B., Manthe, U., & Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), 17029-17037. doi:10.1039/c8cp02279h
Zhao, Bin, Manthe, Uwe, and Guo, Hua. 2018. “Fermi resonance controlled product branching in the H plus HOD reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (25): 17029-17037.
Zhao, B., Manthe, U., and Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 17029-17037.
Zhao, B., Manthe, U., & Guo, H., 2018. Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), p 17029-17037.
B. Zhao, U. Manthe, and H. Guo, “Fermi resonance controlled product branching in the H plus HOD reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 20, 2018, pp. 17029-17037.
Zhao, B., Manthe, U., Guo, H.: Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 20, 17029-17037 (2018).
Zhao, Bin, Manthe, Uwe, and Guo, Hua. “Fermi resonance controlled product branching in the H plus HOD reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.25 (2018): 17029-17037.

1 Zitation in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Mode specific dynamics in bond selective reaction O'(3P) + HOD → O'H + OD/O'D + OH.
Zheng R, Zhu Y, Song H., J Chem Phys 149(5), 2018
PMID: 30089371

69 References

Daten bereitgestellt von Europe PubMed Central.

Laser control of chemical reactions
Zare RN., Science 279(5358), 1998
PMID: 9506928
Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces.
Crim FF., Proc. Natl. Acad. Sci. U.S.A. 105(35), 2008
PMID: 18765816
Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity.
Liu K., Annu Rev Phys Chem 67(), 2016
PMID: 26980310

Crim, Acc. Chem. Res. 32(), 1999
Recent Advances in Quantum Dynamics of Bimolecular Reactions.
Zhang DH, Guo H., Annu Rev Phys Chem 67(), 2016
PMID: 26980305

Zhao, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 7(), 2017
From ab initio potential energy surfaces to state-resolved reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O((3)P)] reactions.
Li J, Jiang B, Song H, Ma J, Zhao B, Dawes R, Guo H., J Phys Chem A 119(20), 2015
PMID: 25886142
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

Sinha, J. Chem. Phys. 92(), 1990

Sinha, J. Chem. Phys. 94(), 1991

Metz, J. Chem. Phys. 99(), 1993

Bronikowski, J. Chem. Phys. 95(), 1991

Bronikowski, J. Phys. Chem. 97(), 1993

Sinha, J. Chem. Phys. 96(), 1992

Bronikowski, J. Phys. Chem. 97(), 1993

Smith, Phys. Chem. Chem. Phys. 4(), 2002
Mode-specific energy disposal in the four-atom reaction OH + D2 --> HOD + D.
Strazisar BR, Lin C, Davis HF., Science 290(5493), 2000
PMID: 11062122
The dynamics of the D2 + OH --> HOD + D reaction: a combined theoretical and experimental study.
Liu S, Xiao C, Wang T, Chen J, Yang T, Xu X, Zhang DH, Yang X., Faraday Discuss. 157(), 2012
PMID: 23230766
Experimental and theoretical differential cross sections for a four-atom reaction: HD + OH → H₂O + D.
Xiao C, Xu X, Liu S, Wang T, Dong W, Yang T, Sun Z, Dai D, Xu X, Zhang DH, Yang X., Science 333(6041), 2011
PMID: 21778397

Matzkies, J. Chem. Phys. 108(), 1998

Manthe, J. Chem. Phys. 101(), 1994

Manthe, J. Chem. Phys. 99(), 1993

Manthe, J. Chem. Phys. 113(), 2000

Neuhauser, J. Chem. Phys. 100(), 1994

Dai, J. Phys. Chem. 100(), 1996

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

Zhang, J. Chem. Phys. 104(), 1996

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

Zhang, J. Chem. Soc., Faraday Trans. 93(), 1997
First-principles theory for the H + H2O, D2O reactions.
Zhang DH, Collins MA, Lee SY., Science 290(5493), 2000
PMID: 11062123

Zhang, J. Chem. Phys. 114(), 2001
Breakdown of the spectator model for the OH bonds in studying the H+H2O reaction.
Zhang DH, Yang M, Lee SY., Phys. Rev. Lett. 89(10), 2002
PMID: 12225190

Goldfield, J. Chem. Phys. 117(), 2002

Defazio, J. Phys. Chem. A 107(), 2003

Mayneris, Comput. Phys. Commun. 179(), 2008
Quantum wave packet method for state-to-state reactive scattering calculations on AB + CD --> ABC + D reactions.
Cvitas MT, Althorpe SC., J Phys Chem A 113(16), 2009
PMID: 19298045
State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).
Cvitas MT, Althorpe SC., J Chem Phys 134(2), 2011
PMID: 21241101
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H.
Cvitas MT, Althorpe SC., J Chem Phys 139(6), 2013
PMID: 23947855
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
State-to-state quantum reactive scattering for four-atom chemical reactions: differential cross section for the H+H2O-->H2+OH abstraction reaction.
Zhang DH., J Chem Phys 125(13), 2006
PMID: 17029428
A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction.
Fu B, Zhang DH., J Chem Phys 142(6), 2015
PMID: 25681913
Mode specificity in the H + H2O → H2 + OH reaction: a full-dimensional quantum dynamics study.
Fu B, Zhang DH., J Chem Phys 138(18), 2013
PMID: 23676045
Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD.
Zhao B, Sun Z, Guo H., J Chem Phys 141(15), 2014
PMID: 25338886
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
A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.
Zhao B, Sun Z, Guo H., J Chem Phys 144(6), 2016
PMID: 26874479
State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels.
Zhao B, Sun Z, Guo H., J Chem Phys 144(21), 2016
PMID: 27276953
Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: application to the HD + OH → H2O + D reaction.
Liu S, Xu X, Zhang DH., J Chem Phys 136(14), 2012
PMID: 22502513
A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation.
Liu S, Zhang DH., Chem Sci 7(1), 2015
PMID: 28758003
State-to-state differential cross sections for a four-atom reaction: H2 + OH → H2O + H in full dimensions.
Zhao Z, Liu S, Zhang DH., J Chem Phys 145(13), 2016
PMID: 27782438
State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant.
Zhao B, Sun Z, Guo H., J Chem Phys 145(13), 2016
PMID: 27782444
A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions.
Zhao B, Sun Z, Guo H., J Chem Phys 145(18), 2016
PMID: 27846704
State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?
Zhao B, Sun Z, Guo H., Phys Chem Chem Phys 20(1), 2017
PMID: 29184926

Kudla, Chem. Phys. Lett. 193(), 1992

Bowman, J. Chem. Phys. 96(), 1992

Wang, J. Chem. Phys. 98(), 1993

Nyman, J. Chem. Phys. 99(), 1993
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
Some concepts in reaction dynamics.
Polanyi JC., Science 236(4802), 1987
PMID: 17748308
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

Guo, Chem. Sci. 7(), 2016
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

Jiang, J. Chin. Chem. Soc. 61(), 2014
Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments.
Gomez-Carrasco S, Roncero O., J Chem Phys 125(5), 2006
PMID: 16942198
Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.
Sun Z, Guo H, Zhang DH., J Chem Phys 132(8), 2010
PMID: 20192295

Feit, J. Comput. Phys. 47(), 1982
A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks.
Chen J, Xu X, Xu X, Zhang DH., J Chem Phys 138(15), 2013
PMID: 23614417
Control of mode/bond selectivity and product energy disposal by the transition state: X + H2O (X = H, F, O(3P), and Cl) reactions.
Jiang B, Guo H., J. Am. Chem. Soc. 135(40), 2013
PMID: 24044369

Reimers, Mol. Phys. 52(), 1984

Benedict, J. Chem. Phys. 24(), 1956
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