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.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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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.
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Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
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144
Zeitschriftennummer
17
Artikelnummer
171101
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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, 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.

7 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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
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

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