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.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Autor/in
; ; ; ; ;
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.
Erscheinungsjahr
2016
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
144
Ausgabe
17
Art.-Nr.
171101
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2904700

Zitieren

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.

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 27155615
PubMed | Europe PMC

Suchen in

Google Scholar