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Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials
Path-integral Monte Carlo methods were applied to calculate the second, B(T), and the third, C(T), virial coefficients for water. A fully quantum approach and state-of-the-art flexible-monomer pair and three-body potentials were used. Flexible-monomer potentials allow calculations for any isotopolog...
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| Publicado en: | Faraday Discuss |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6561489/ https://ncbi.nlm.nih.gov/pubmed/30302450 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8fd00092a |
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