TY - JOUR
T1 - A direct dynamics study of the F + C 2 H 4 → C 2 H 3 F + H product energy distributions
AU - Bolton, Kim
AU - Hase, William L.
AU - Schlegel, H. Bernhard
AU - Song, Kihyung
N1 - Funding Information:
K.B. and W.L.H. are grateful for financial support from the National Science Foundation, CHE-94-03780. H.B.S. is grateful for support from the same source, CHE-94-00678.
PY - 1998/5/29
Y1 - 1998/5/29
N2 - Ab initio direct dynamics was used to calculate product energy distributions for the F + C2H4 → C2H3F + H reaction. A broad product translational energy distribution, similar to that observed experimentally, is found when the trajectories are initialized with a statistical vibrational energy distribution at the exit channel barrier. The trajectories show that, on average, orbital angular momentum is conserved in going from the exit channel barrier to products, and a model which incorporates this dynamical constraint reproduces the ensemble averaged trajectory results.
AB - Ab initio direct dynamics was used to calculate product energy distributions for the F + C2H4 → C2H3F + H reaction. A broad product translational energy distribution, similar to that observed experimentally, is found when the trajectories are initialized with a statistical vibrational energy distribution at the exit channel barrier. The trajectories show that, on average, orbital angular momentum is conserved in going from the exit channel barrier to products, and a model which incorporates this dynamical constraint reproduces the ensemble averaged trajectory results.
UR - http://www.scopus.com/inward/record.url?scp=0032577085&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(98)00274-7
DO - 10.1016/S0009-2614(98)00274-7
M3 - Article
AN - SCOPUS:0032577085
VL - 288
SP - 621
EP - 627
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -