Fragmentation mechanisms from three-dimensional wave packet studies: Vibrational predissociation of NeCl2, HeCl2, NeICl, and HeICl
- 15 February 1991
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (4), 2817-2832
- https://doi.org/10.1063/1.459858
Abstract
We present three‐dimensional, time‐dependent quantum studies on the van der Waals vibrational predissociation reactions of NeCl2, HeCl2, NeICl, and HeICl. A wave packet/basis set expansion approach is employed. The results for these systems agree reasonably well with experiment and time‐independent quantum calculations, where available. The similarities and differences among the four systems are explored by detailed inspection of the propagating wave function. The rotational product distributions can be understood in terms of a unified fragmentation mechanism that depends on the product of the initial probability density with a classical force, and short time dynamics. Quantum interference effects are shown to play an important role in the helium cases. A semiclassical model is also advanced to account for some features of the product distributions.Keywords
This publication has 39 references indexed in Scilit:
- Quantum mechanical corrections for the rotational distributions of ICl in the vibrational predissociation of ICl-X (X = He, Ne) van der Waals moleculesThe Journal of Physical Chemistry, 1990
- Quantum dynamical calculations for the vibrational predissociation of the He–ICl complex: Product rotational distributionThe Journal of Chemical Physics, 1990
- Time-dependent quantum dynamics of molecular photofragmentation processesJournal of the Chemical Society, Faraday Transactions, 1990
- Rotational Distributions in Direct Molecular PhotodissociationAnnual Review of Physical Chemistry, 1988
- Dispersion curves from short-time molecular dynamics simulations. 1. Diatomic chain resultsThe Journal of Physical Chemistry, 1988
- Bottlenecks to unimolecular reactions and an alternative form for classical RRKM theoryThe Journal of Physical Chemistry, 1986
- Product energy partitioning in the decompositiosn of state-selectively excited HOOH and HOODFaraday Discussions of the Chemical Society, 1983
- Stochasticity in quantum systemsPhysics Reports, 1981
- Spectroscopy and Potential Energy Surfaces of Vander Waals MoleculesAdvances in Chemical Physics, 1980
- Semi-classical mechanics in phase space: A study of Wigner’s functionPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1977