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Multi-configuration electron-nuclear dynamics: An open-shell approach.

Cong Wang1, Inga S Ulusoy1, Lucas E Aebersold1

  • 1Department of Chemistry, Michigan State University, 578 S Shaw Lane, East Lansing, Michigan 48824-1322, USA.

The Journal of Chemical Physics
|October 23, 2021
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Summary
This summary is machine-generated.

This study presents a new method for simulating electron-nuclear dynamics in open-shell systems. It accurately calculates molecular properties and spectra for light diatomic molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Molecular Dynamics

Background:

  • Simulating electron-nuclear dynamics is crucial for understanding molecular behavior.
  • Open-shell systems and spin-unrestricted formalisms present unique computational challenges.

Purpose of the Study:

  • To describe a multi-configuration electron-nuclear dynamics method for open-shell systems.
  • To apply this method to light-element diatomics and analyze their properties.
  • To investigate the use of von Neumann entropies for characterizing spin states.

Main Methods:

  • Utilizing a spin-unrestricted formalism for multi-configuration electron-nuclear dynamics.
  • Evaluating mean fields with second-order reduced density matrices for electronic and nuclear degrees of freedom.
  • Applying the method to calculate equilibrium geometries, electronic energies, dipole moments, and absorption spectra.

Main Results:

  • Successful application to light-element diatomics, providing accurate molecular properties.
  • Demonstrated capability to compute absorption spectra.
  • Comparison of von Neumann entropies for different spin states in a LiH molecule.

Conclusions:

  • The developed method offers a robust approach for electron-nuclear dynamics in open-shell systems.
  • The calculations provide valuable insights into molecular properties and spectral characteristics.
  • Von Neumann entropy serves as a useful tool for analyzing spin states in molecular systems.