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Atomic and Electronic Properties of a 155 H(2)S Cluster under Pressure
[Image: see text] This is an all-electron density functional study of a cluster with 155 H2S molecules subjected to pressures between 0.2 and 681.2 GPa. For modeling pressure, the cluster was in a container made of 500 He atoms. As the pressure increased, the bond length between the atoms decreased....
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648675/ https://www.ncbi.nlm.nih.gov/pubmed/31460150 http://dx.doi.org/10.1021/acsomega.9b00705 |