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Characterizing molecular motion in H2O and H3O+ with dynamical instability statistics.

Jason R Green1, Thomas S Hofer, R Stephen Berry

  • 1Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3100, USA.

The Journal of Chemical Physics
|November 18, 2011
PubMed
Summary
This summary is machine-generated.

Finite-time Lyapunov exponents reveal distinct molecular dynamics. Chaos is higher near isomerization saddles and lower near potential energy minima in H2O and H3O+ systems.

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Area of Science:

  • Chemical Physics
  • Molecular Dynamics
  • Chaos Theory

Background:

  • Finite-time Lyapunov exponents (FTLEs) are crucial for analyzing the stability and instability of chaotic dynamical systems.
  • Understanding molecular dynamics is essential for predicting chemical reactions and properties.

Purpose of the Study:

  • To investigate the subpopulations within FTLE distributions for small isolated molecules.
  • To correlate these subpopulations with distinct elementary molecular motions, such as isomerizations.
  • To explore the relationship between potential energy landscapes and chaotic dynamics.

Main Methods:

  • Calculated FTLEs from constant total energy molecular dynamics simulations.
  • Utilized classical, reactive, all-atom potentials for H2O and H3O+.
  • Analyzed exponent distributions across a range of total energies.

Main Results:

  • Identified subpopulations in FTLE sample distributions corresponding to different molecular dynamics.
  • Observed more chaotic phase space exploration near isomerization saddles.
  • Found less chaotic dynamics near potential energy minima for H2O and H3O+.

Conclusions:

  • FTLE subpopulations can identify distinct elementary motions in small molecules.
  • The potential energy landscape significantly influences the chaotic nature of molecular dynamics.
  • Findings contrast with previous studies on Lennard-Jones clusters, highlighting system-specific behaviors.