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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Chaotic scattering in a molecular system.

Alex M Barr¹, Kyungsun Na, L E Reichl

¹Center for Complex Quantum Systems and Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|April 28, 2009

Summary

This summary is machine-generated.

This study explores the classical dynamics of chlorine interacting with hydroxyl radical (HO). We observed integrable systems, bifurcations, and a homoclinic tangle influencing scattering functions.

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Area of Science:

Chemical Physics
Molecular Dynamics
Quantum Chemistry

Background:

Understanding molecular interactions is crucial for reaction dynamics.
The chlorine atom and hydroxyl radical (HO) system is a key area in atmospheric chemistry.

Purpose of the Study:

To investigate the classical dynamics of bound state and scattering trajectories for the chlorine atom-HO molecule system.
To analyze the influence of bifurcations and homoclinic tangles on scattering functions.

Main Methods:

A two-dimensional classical model was employed, fixing the HO bond length.
Poincaré surfaces of section were used to examine the phase space structure.
Analysis included time-delay and angular momentum of scattered products.

Main Results:

The bound state system forms the HOCl molecule, predominantly integrable at low energies.
Saddle-center bifurcations were observed below dissociation, linked to 2:1 and 3:1 resonances.
Above dissociation, a homoclinic tangle dominated the phase space, creating fractal singularities in scattering functions.

Conclusions:

The classical dynamics reveal complex behavior, including integrable regions, bifurcations, and chaotic features.
The homoclinic tangle significantly impacts scattering properties, such as time delay and angular momentum.
This study provides insights into the fundamental dynamics governing chemical reactions.