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Rotationally induced transitions in small clusters.
1Chemistry Department, Koç University, Rumelifeneri Yolu, Sariyer, Istanbul 80900, Turkey. eyurtsev@ku.edu.tr
Summary
This study investigates the chaotic dynamics of Argon clusters (Ar6). Maximum Lyapunov exponent (MLE) calculations reveal distinct energy dependencies for rotational versus vibrational excitation, with sharp transitions observed as angular momentum increases.
Area of Science:
- Chemical Physics
- Computational Chemistry
- Molecular Dynamics
Background:
- Understanding the behavior of atomic clusters is crucial in various fields, including materials science and chemical reactions.
- Lennard-Jones potentials are widely used to model interatomic interactions in systems like Argon clusters.
Purpose of the Study:
- To investigate the classical dynamics of an Argon6 (Ar6) cluster.
- To analyze the development of chaotic dynamics using the maximum Lyapunov exponent (MLE).
- To systematically study rotating and nonrotating clusters by selecting initial momentum vectors from Hessian eigenvectors.
Main Methods:
- Classical molecular dynamics simulations.
- Calculation of the maximum Lyapunov exponent (MLE) to quantify chaos.
- Systematic variation of initial conditions, including angular momentum and energy.
Main Results:
- The dependence of MLE on total energy differs significantly between rotational and vibrational excitations.
- Sharp transitions in MLE were observed with increasing angular momentum.
- These transitions correlate with changes in the effective rovibrational potential energy surface topology.
Conclusions:
- The study elucidates the complex dynamics of Ar6 clusters, highlighting the role of angular momentum in inducing chaotic behavior.
- Dynamic equilibration between global and local minima on the potential energy surface explains observed transitions.
- Findings provide insights into the fundamental physics governing small atomic clusters.