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-You
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 243
EP - 253
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.091615.102815a
UR - https://global-sci.org/intro/article_detail/jams/8277.html
KW - time-dependent, quantum dynamics, resonance, cross section, energy efficiency, Polanyi rules.
AB - <p style="text-align: justify;">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.</p>