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Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure Methods
[Image: see text] 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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10440793/ https://www.ncbi.nlm.nih.gov/pubmed/37535315 http://dx.doi.org/10.1021/acs.jpca.3c01741 |