A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface

Palma J, Manthe U (2015)
Journal of Physical Chemistry A 119(50): 12209-12217.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Palma, Juliana; Manthe, UweUniBi
Abstract / Bemerkung
Quasiclassical trajectories (QCT) have been employed to elucidate the effect of exciting the C-H bond in F + CHD3 collisions. The calculations were performed on a new potential energy surface that accurately describes the van der Waals complexes in the entrance channel of the reaction. It was found that exciting the C-H bond significantly enhances the yield of HF + CD3, whereas it has a minor effect on the production of DF + CHD2. Therefore, the net effect is that the total reactivity increases upon excitation. This result strongly contradicts recent experimental findings. Significant differences in regard to the yield of each product channel were also found between QCT results calculated with the new surface and those obtained with the surface previously developed by Czako et al. This shows that relatively small variations in the topography of the entrance channel can result in huge discrepancies in the predicted DF/HF branching ratio. However, in regard to other attributes of the reaction, the agreement between QCT results computed with different surfaces, and between them and experimental results, is good. For the F + CHD3 -> HF + CD3 reaction, at a collisional energy of 9.0 kcal/mol, experiments and QCT calculations agree, indicating that the extra energy deposited in the C-H bond is channelled into the HF product. In addition, the angular distribution of CD3 is backward oriented and is not sensitive to the excitation of the C-H bond.
Erscheinungsjahr
2015
Zeitschriftentitel
Journal of Physical Chemistry A
Band
119
Ausgabe
50
Seite(n)
12209-12217
ISSN
1089-5639
Page URI
https://pub.uni-bielefeld.de/record/2901249

Zitieren

Palma J, Manthe U. A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A. 2015;119(50):12209-12217.
Palma, J., & Manthe, U. (2015). A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A, 119(50), 12209-12217. doi:10.1021/acs.jpca.5b06184
Palma, Juliana, and Manthe, Uwe. 2015. “A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface”. Journal of Physical Chemistry A 119 (50): 12209-12217.
Palma, J., and Manthe, U. (2015). A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A 119, 12209-12217.
Palma, J., & Manthe, U., 2015. A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A, 119(50), p 12209-12217.
J. Palma and U. Manthe, “A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface”, Journal of Physical Chemistry A, vol. 119, 2015, pp. 12209-12217.
Palma, J., Manthe, U.: A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A. 119, 12209-12217 (2015).
Palma, Juliana, and Manthe, Uwe. “A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface”. Journal of Physical Chemistry A 119.50 (2015): 12209-12217.

10 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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
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

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Daten bereitgestellt von Europe PubMed Central.

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