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Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure

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The nitrogen dimer bond strengthens with rising temperature due to internal energy, but weakens with entropy. Thermally driven dissociation occurs at extremely high temperatures, between 22,000-63,200 K.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • The behavior of diatomic molecules at high temperatures is crucial for understanding chemical reactions and material properties.
  • Nitrogen dimer (N2) is a fundamental molecule with a strong triple bond, often used as a benchmark in theoretical studies.

Purpose of the Study:

  • To investigate the electronic free energy surface of the nitrogen dimer at various temperatures.
  • To understand the competing effects of internal energy and entropy on the nitrogen-nitrogen bond strength.
  • To predict the temperature range for thermally driven dissociation of the nitrogen dimer.

Main Methods:

  • Full configuration interaction (FCI) and density matrix quantum Monte Carlo (DMQMC) methods were employed.
  • Calculations were performed within the free-energy Born-Oppenheimer approximation.
  • The electronic free energy surface was analyzed at different temperatures and bond lengths.

Main Results:

  • A temperature regime was identified where internal energy leads to nitrogen-nitrogen bond strengthening.
  • Entropy contributions were found to be essential for observing bond weakening at elevated temperatures.
  • Thermally driven dissociation of the nitrogen dimer is predicted between 22,000 K and 63,200 K, influenced by symmetries and basis set.

Conclusions:

  • The study reveals a counterintuitive bond strengthening at moderate temperatures before dissociation.
  • The inclusion of spatial and spin symmetries significantly lowers the predicted dissociation temperature.
  • Analysis of the density matrix structure provides insight into the temperature-dependent bonding behavior.