Abstract
A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.
| Original language | English |
|---|---|
| Pages (from-to) | 1155-1164 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 54 |
| Issue number | 3 |
| Publication status | Published - 1971 |
Fingerprint
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Monte Carlo Calculations of Energy Partitioning and Isotope Effects in Reactions of Fluorine atoms with H2, HD, and D2 . / Muckerman, James.
In: Journal of Chemical Physics, Vol. 54, No. 3, 1971, p. 1155-1164.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Monte Carlo Calculations of Energy Partitioning and Isotope Effects in Reactions of Fluorine atoms with H2, HD, and D2
AU - Muckerman, James
PY - 1971
Y1 - 1971
N2 - A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.
AB - A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.
UR - http://www.scopus.com/inward/record.url?scp=36849101861&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=36849101861&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:36849101861
VL - 54
SP - 1155
EP - 1164
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
ER -