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DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II

The vibrational spectrum of ice II was investigated using the CASTEP code based on first-principles density functional theory (DFT). Based on good agreement with inelastic neutron scattering (INS), infrared (IR), and Raman experimental data, we discuss the translation, libration, bending, and stretc...

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Detalles Bibliográficos
Autores principales:	Cao, Jing-Wen, Chen, Jia-Yi, Qin, Xiao-Ling, Zhu, Xu-Liang, Jiang, Lu, Gu, Yue, Yu, Xu-Hao, Zhang, Peng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749557/ https://www.ncbi.nlm.nih.gov/pubmed/31466370 http://dx.doi.org/10.3390/molecules24173135

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