Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates

Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO(3), CaCO(3), ZnCO(3), CdCO(3) in the structure of calcite; CaMg(CO(3))(2), CdMg(CO(3))(2), CaMn(CO(3))(2)...

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Detalles Bibliográficos
Autores principales: Zhuravlev, Yurii N., Atuchin, Victor V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7698329/
https://www.ncbi.nlm.nih.gov/pubmed/33212956
http://dx.doi.org/10.3390/nano10112275

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7698329/
https://www.ncbi.nlm.nih.gov/pubmed/33212956
http://dx.doi.org/10.3390/nano10112275

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