Collision induced dissociation in collinear H+H2: Quantum mechanical probabilities using the time-dependent wavepacket approach
- 1 December 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 69 (11), 5064-5072
- https://doi.org/10.1063/1.436497
Abstract
A time‐dependent wavepacket approach is used to calculate quantum mechanical probabilities for reaction, dissociation, and inelastic transitions for the collinear H+H2 system. The interaction used is a realistic LEPS‐type surface. Results are reported for collision energies between 3 and 12 eV and for three different initial vibrational states of the H2. The probability of reaction is found to be very small at these energies. We find vibrational enhancement of dissociation and the inelastic transition probabilities from a vibrationally excited diatom have an oscillatory structure. We solve the time‐dependent Schrödinger equation using a newly developed predictor–corrector method.Keywords
This publication has 18 references indexed in Scilit:
- Close-coupling calculation of quantum-mechanical probabilities for collision-induced dissociationChemical Physics Letters, 1977
- Three-body effects in the exchange and dissociation encounters for Ar+Ar2The Journal of Chemical Physics, 1976
- History of H3 KineticsAnnual Review of Physical Chemistry, 1976
- Collision induced dissociation of Ar2. Details of the collision dynamicsThe Journal of Chemical Physics, 1976
- A model study of collision induced dissociation of a diatomic molecule by an atomThe Journal of Chemical Physics, 1975
- Dynamics of some hydrogen isotopic exchange reactions at high energiesJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Variational solution of a model breakup processJournal of Physics B: Atomic and Molecular Physics, 1974
- A new H3 potential energy surface and its implications for chemical reactionChemical Physics Letters, 1974
- A Kohn variational principle for three body break-up processesJournal of Physics B: Atomic and Molecular Physics, 1972
- Potential Energy Surface for H3The Journal of Chemical Physics, 1964