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Dynamics of coupled rotors in external fields.

Sumana Devi1, Vinod Prasad2

  • 1Department of Physics and Astrophysics, University of Delhi, Delhi 110007, India; Department of Physics, Miranda House, University of Delhi, Delhi 110007, India.

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This study explores how electric and laser fields alter the rotational dynamics of coupled hindered rotors. The research reveals how external fields and coupling strength influence molecular orientation and thermal properties.

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Barrier heightCoupled hindered rotorCouplingEntropyHeat capacityOrientation

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Quantum Mechanics

Background:

  • Coupled hindered rotor models are essential for understanding molecular rotational dynamics.
  • External static electric and laser fields significantly modify these dynamics, leading to complex physical phenomena.

Purpose of the Study:

  • To investigate the rotational dynamics and thermal behavior of coupled hindered rotors under combined electric and laser fields.
  • To analyze the influence of temperature, coupling strength, and external field strengths on molecular properties.

Main Methods:

  • Solving the time-independent Schrödinger equation for coupled rotors using the nine-point finite difference method.
  • Employing the partition function approach to calculate thermal properties such as heat capacity and entropy.

Main Results:

  • Obtained rotational energy spectra and eigenvectors for the coupled rotor system.
  • Demonstrated that molecular orientation is highly dependent on coupling strength, hindrance, and external field parameters.
  • Analyzed the impact of temperature, coupling strength, and field strengths on thermal properties.

Conclusions:

  • The study provides insights into the rich physics governing coupled hindered rotor systems in external fields.
  • Findings can inform future experimental and theoretical investigations in molecular dynamics and quantum mechanics.