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...

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Detalles Bibliográficos
Autores principales: Van Benschoten, William Z., Petras, Hayley R., Shepherd, James J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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