Abstract
The dynamics of collinear collisions of F with D2(n 1 a=0) have been studied using standard quasiclassical trajectory and classical S-matrix (semiclassical) techniques for collision energies ranging from 0.65 to 5.50 kcal mole-1 in the center-of-mass system. The results are compared to previous quantum mechanical calculations on the same potential energy surface. At most only three transitions (NR 0→0, R 0→3, and R 0→4) are "classically allowed" at any energy studied. Of these, the only transition for which the "uniform semiclassical" and quasiclassical results are significantly different is R 0→4. The predicted energy dependence of this transition is discussed in terms of recent experimental determinations of the relative rates of R 0→4 and R 0→3. The "classically forbidden" R 0-2 transition is predicted (using the complex-valued trajectory method) to have a probability which exhibits distinct oscillations as a function of collision energy.
| Original language | English |
|---|---|
| Pages (from-to) | 4630-4635 |
| Number of pages | 6 |
| Journal | Journal of Chemical Physics |
| Volume | 61 |
| Issue number | 11 |
| Publication status | Published - 1974 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Comparison of quasiclassical trajectory and classical S -matrix treatments of collinear collisions of F and D2 . / Whitlock, P. A.; Muckerman, James.
In: Journal of Chemical Physics, Vol. 61, No. 11, 1974, p. 4630-4635.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Comparison of quasiclassical trajectory and classical S -matrix treatments of collinear collisions of F and D2
AU - Whitlock, P. A.
AU - Muckerman, James
PY - 1974
Y1 - 1974
N2 - The dynamics of collinear collisions of F with D2(n 1 a=0) have been studied using standard quasiclassical trajectory and classical S-matrix (semiclassical) techniques for collision energies ranging from 0.65 to 5.50 kcal mole-1 in the center-of-mass system. The results are compared to previous quantum mechanical calculations on the same potential energy surface. At most only three transitions (NR 0→0, R 0→3, and R 0→4) are "classically allowed" at any energy studied. Of these, the only transition for which the "uniform semiclassical" and quasiclassical results are significantly different is R 0→4. The predicted energy dependence of this transition is discussed in terms of recent experimental determinations of the relative rates of R 0→4 and R 0→3. The "classically forbidden" R 0-2 transition is predicted (using the complex-valued trajectory method) to have a probability which exhibits distinct oscillations as a function of collision energy.
AB - The dynamics of collinear collisions of F with D2(n 1 a=0) have been studied using standard quasiclassical trajectory and classical S-matrix (semiclassical) techniques for collision energies ranging from 0.65 to 5.50 kcal mole-1 in the center-of-mass system. The results are compared to previous quantum mechanical calculations on the same potential energy surface. At most only three transitions (NR 0→0, R 0→3, and R 0→4) are "classically allowed" at any energy studied. Of these, the only transition for which the "uniform semiclassical" and quasiclassical results are significantly different is R 0→4. The predicted energy dependence of this transition is discussed in terms of recent experimental determinations of the relative rates of R 0→4 and R 0→3. The "classically forbidden" R 0-2 transition is predicted (using the complex-valued trajectory method) to have a probability which exhibits distinct oscillations as a function of collision energy.
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M3 - Article
VL - 61
SP - 4630
EP - 4635
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 11
ER -