Loading...
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...
Na minha lista:
| Udgivet i: | Faraday Discuss |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2018
|
| Fag: | |
| Online adgang: | 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 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|