Semiclassical calculation for collision induced dissociation
- 1 August 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (3), 872-880
- https://doi.org/10.1063/1.433155
Abstract
The classical S‐matrix theory of Miller and Marcus has been used to compute collision induced dissociation probabilities (Pdiss) for particle–oscillator one dimensional collisions. The continuum of dissociation states was discretized in a straightforward way by confining the oscillator to a suitably large box. From this simple discretization an expression for Pdiss in the limit of an infinite box is derived. Numerical results for a truncated harmonic oscillator with an exponential repulsive interaction with the colliding particle are presented for several masses and potential parameters. The behavior of Pdiss as a function of collision energy, well depth and initial vibrational excitation is studied. The energy profile of Pdiss shows a prominent structure which is directly related to the initial vibrational state of the oscillator. The relative dissociation ’’efficiencies’’ of the different vibrational levels of the oscillator depend drastically on the collision energy, with highly excited vibrational states being more ’’efficient’’ dissociation candidates at low (near threshold) energies but with the opposite behavior at higher kinetic energies. The dependence of the dissociation probability on potential parameters and masses is analogous to the trends for a comparable energy transfer process.Keywords
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