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Analyzing intramolecular dynamics by fast Lyapunov indicators.
E Shchekinova1, C Chandre, Y Lan
1Center for Nonlinear Sciences, School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430, USA. elena@cns.physics.gatech.edu
The Journal of Chemical Physics
|August 12, 2004
Summary
We analyzed intramolecular dynamics of carbonyl sulfide using the fast Lyapunov indicator method. This revealed distinct dynamical regimes and periodic orbits, differentiating regular and chaotic behavior near dissociation.
Area of Science:
- Chemical Physics
- Molecular Dynamics
- Quantum Chemistry
Background:
- Understanding molecular behavior at high energy levels is crucial.
- Intramolecular dynamics govern chemical reactions and dissociation pathways.
- Carbonyl sulfide (COS) serves as a model system for studying molecular fragmentation.
Purpose of the Study:
- To investigate the intramolecular dynamics of highly excited carbonyl sulfide (COS).
- To map dynamical regimes and determine the system's regularity as a function of energy.
- To identify and characterize periodic orbits in different dynamical regimes.
Main Methods:
- Utilized the fast Lyapunov indicator (FLI) method for dynamical analysis.
- Performed a comprehensive search for periodic orbits within the phase space.
- Analyzed the system's behavior below and at the dissociation threshold.
Main Results:
- Mapped diverse dynamical regimes in the phase space of carbonyl sulfide.
- Quantified the degree of dynamical regularity versus energy.
- Identified elliptic periodic orbits in regular regions and collinear hyperbolic orbits in chaotic regions.
Conclusions:
- The study elucidates the complex intramolecular dynamics of carbonyl sulfide near its dissociation limit.
- Distinct dynamical regimes and associated periodic orbits characterize the system's behavior.
- FLI method effectively distinguishes regular and chaotic dynamics in highly excited molecules.