Volume 6, Issue 4
Time-dependent quantum dynamics study of the F + CD 4 → DF + CD 3 reaction

Yu-Ping Wang, Peng-Xiu Yan, Yi-Da Li & Dun-Yiu Wang

J. At. Mol. Sci., 6 (2015), pp. 243-253.

Published online: 2015-06

Preview Full PDF 3 705
Export citation
  • Abstract

A four-degrees-of-freedom, time-dependent quantum wave packet propagation method is employed to study the F + CD_4 → DF + CD_3 reaction. The calculations show a common resonance peak appears in the reaction probabilities, which verifies the prediction of such resonance from experiment. For F + CD_4, the vibrational excitations of the C-H stretching mode enhance the reactivity, whereas the C-X umbrella vibrational excitations hinder the reaction; and the translational energy is more effective than vibrational energy at very lower collision energy, and less effective than the vibrational energy at most energy range. So for this endoergic early barrier reaction, the Polanyi rules cannot be extended to this poly-atomic reaction except at very low collision energy.

  • Keywords

time-dependent quantum dynamics resonance cross section energy efficiency Polanyi rules

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

dywang@sdnu.edu.cn (Dun-Yiu Wang)

  • BibTex
  • RIS
  • TXT
@Article{JAMS-6-243, author = {Wang , Yu-Ping and Yan , Peng-Xiu and Li , Yi-Da and Wang , Dun-Yiu }, title = {Time-dependent quantum dynamics study of the F + CD 4 → DF + CD 3 reaction}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {4}, pages = {243--253}, abstract = {A four-degrees-of-freedom, time-dependent quantum wave packet propagation method is employed to study the F + CD_4 → DF + CD_3 reaction. The calculations show a common resonance peak appears in the reaction probabilities, which verifies the prediction of such resonance from experiment. For F + CD_4, the vibrational excitations of the C-H stretching mode enhance the reactivity, whereas the C-X umbrella vibrational excitations hinder the reaction; and the translational energy is more effective than vibrational energy at very lower collision energy, and less effective than the vibrational energy at most energy range. So for this endoergic early barrier reaction, the Polanyi rules cannot be extended to this poly-atomic reaction except at very low collision energy.}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.091615.102815a}, url = {http://global-sci.org/intro/article_detail/jams/8277.html} }
TY - JOUR T1 - Time-dependent quantum dynamics study of the F + CD 4 → DF + CD 3 reaction AU - Wang , Yu-Ping AU - Yan , Peng-Xiu AU - Li , Yi-Da AU - Wang , Dun-Yiu JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 243 EP - 253 PY - 2015 DA - 2015/06 SN - 6 DO - http://dor.org/10.4208/jams.091615.102815a UR - https://global-sci.org/intro/jams/8277.html KW - time-dependent KW - quantum dynamics KW - resonance KW - cross section KW - energy efficiency KW - Polanyi rules AB - A four-degrees-of-freedom, time-dependent quantum wave packet propagation method is employed to study the F + CD_4 → DF + CD_3 reaction. The calculations show a common resonance peak appears in the reaction probabilities, which verifies the prediction of such resonance from experiment. For F + CD_4, the vibrational excitations of the C-H stretching mode enhance the reactivity, whereas the C-X umbrella vibrational excitations hinder the reaction; and the translational energy is more effective than vibrational energy at very lower collision energy, and less effective than the vibrational energy at most energy range. So for this endoergic early barrier reaction, the Polanyi rules cannot be extended to this poly-atomic reaction except at very low collision energy.
Yu-Ping Wang , Peng-Xiu Yan , Yi-Da Li & Dun-You Wang . (2019). Time-dependent quantum dynamics study of the F + CD 4 → DF + CD 3 reaction. Journal of Atomic and Molecular Sciences. 6 (4). 243-253. doi:10.4208/jams.091615.102815a
Copy to clipboard
The citation has been copied to your clipboard