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Calculation of the two-dimensional non-separable partition function for two molecular systems.

Luis Simón-Carballido1, Antonio Fernández-Ramos

  • 1Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, A Coruña, Spain.

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Accurate quantum calculations for molecular internal rotation partition functions are essential. The two-dimensional non-separable (2D-NS) method accurately models strongly coupled rotors, outperforming separable models.

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Area of Science:

  • Quantum chemistry
  • Molecular spectroscopy
  • Computational chemistry

Background:

  • Accurate calculation of internal rotation partition functions is crucial for understanding molecular properties.
  • Existing models often simplify the complex interactions between multiple rotors.
  • The coupling between internal rotations can significantly impact molecular behavior.

Purpose of the Study:

  • To apply and validate the two-dimensional non-separable (2D-NS) quantum treatment for calculating partition functions of molecules with two rotors.
  • To assess the accuracy of the 2D-NS method in cases of weak and strong coupling between torsional modes.
  • To compare the performance of the 2D-NS method against one-dimensional separable models.

Main Methods:

  • Development and application of the two-dimensional non-separable (2D-NS) quantum mechanical method.
  • Full coupling of kinetic and potential energies within the molecular Hamiltonian.
  • Solution of the Schrödinger equation using the variational method.
  • Application to 2-propenol (weak coupling) and 3-fluoro-2-propenol (strong coupling) systems.

Main Results:

  • The 2D-NS method provides an accurate treatment for internal rotation partition functions.
  • Separable one-dimensional models are inadequate for systems with strong inter-rotor coupling.
  • For strong coupling, the multi-conformer harmonic approximation yields better results than separable anharmonic models.

Conclusions:

  • The 2D-NS method is a robust approach for studying complex molecular systems with coupled internal rotations.
  • Accurate modeling of torsional coupling is essential for reliable predictions of molecular properties.
  • The findings highlight the limitations of simplified models in strongly coupled systems and suggest improved approximations.