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- W4385514234 endingPage "6856" @default.
- W4385514234 startingPage "6842" @default.
- W4385514234 abstract "We use full configuration interaction and density matrix quantum Monte Carlo methods to calculate the electronic free energy surface of the nitrogen dimer within the free-energy Born–Oppenheimer approximation. As the temperature is raised from T = 0, we find a temperature regime in which the internal energy causes bond strengthening. At these temperatures, adding in the entropy contributions is required to cause the bond to gradually weaken with increasing temperature. We predict a thermally driven dissociation for the nitrogen dimer between 22,000 to 63,200 K depending on symmetries and basis set. Inclusion of more spatial and spin symmetries reduces the temperature required. The origin of these observations is explored using the structure of the density matrix at various temperatures and bond lengths." @default.
- W4385514234 created "2023-08-04" @default.
- W4385514234 creator A5024203657 @default.
- W4385514234 creator A5081203547 @default.
- W4385514234 creator A5083528587 @default.
- W4385514234 date "2023-08-03" @default.
- W4385514234 modified "2023-10-15" @default.
- W4385514234 title "Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure Methods" @default.
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