Computational Analysis of Exotic Molecular and Atomic Vibrations in Ice XV

It is always difficult to assign the peaks of a vibrational spectrum in the far-infrared region. The two distinct peaks seen in many ice phases are still a mystery to date. The normal modes of ice XV were calculated using the CASTEP code based on first-principles density functional theory. On the ba...

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Detalles Bibliográficos
Autores principales: Qin, Xiao-Ling, Zhu, Xu-Liang, Cao, Jing-Wen, Jiang, Lu, Gu, Yue, Wang, Xue-Chun, Zhang, Peng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749349/
https://www.ncbi.nlm.nih.gov/pubmed/31461964
http://dx.doi.org/10.3390/molecules24173115

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749349/
https://www.ncbi.nlm.nih.gov/pubmed/31461964
http://dx.doi.org/10.3390/molecules24173115

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