Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations

Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 224303.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Initial state-selected reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction starting from various different ro-vibrational states of CHD3 are studied by accurate full-dimensional (12D) quantum dynamics calculation for vanishing total angular momentum (J = 0). The calculations employ the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. First results focusing on fundamental excitations and the reactivity borrowing effect were communicated recently [R. Ellerbrock and U. Manthe, J. Chem. Phys. 147, 241104 (2017)]. In the present work, all vibrational states of the methane reactant are considered. It is found that energy deposited in overtones and combination bands is less efficient in promoting reactivity than expected from separable or sudden models. Furthermore, the effects of rotational excitation on the reactivity are studied in detail. Published by AIP Publishing.
Erscheinungsjahr
2018
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
148
Ausgabe
22
Art.-Nr.
224303
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2921234

Zitieren

Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 224303.
Ellerbrock, R., & Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22), 224303. doi:10.1063/1.5037797
Ellerbrock, Roman, and Manthe, Uwe. 2018. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148 (22): 224303.
Ellerbrock, R., and Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148:224303.
Ellerbrock, R., & Manthe, U., 2018. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22): 224303.
R. Ellerbrock and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 224303.
Ellerbrock, R., Manthe, U.: Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 148, : 224303 (2018).
Ellerbrock, Roman, and Manthe, Uwe. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148.22 (2018): 224303.

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75 References

Daten bereitgestellt von Europe PubMed Central.


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
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
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

AUTHOR UNKNOWN, 0
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

AUTHOR UNKNOWN, 0
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
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
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
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
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

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
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

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
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

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
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