Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Determination of Hydrogen Atoms Position in Enstatite by IR Spectra
Moe SAKURAIHiroshi SAKUMANoriyoshi TSUJINOEiichi TAKAHASHIKatsuyuki KAWAMURA
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2014 Volume 13 Issue 3 Pages 169-170

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Abstract

We have calculated the electronic state in enstatite (En, MgSiO3) using the DFT to understand the hydrous mechanism. Stable positions of hydrogen in En were estimated from the direct comparison of the vibrational frequencies obtained by the experimental FT-IR method and by the first-principles methods. The calculated wavenumber for the structures of conf. Si-1, 2 and Mg-M1, M2 (Figure 2) indicated good agreement to experimental En band. Especially, high wavenumber bands are better reproduced by the structures of conf. Si-1, 2.

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© 2014 Society of Computer Chemistry, Japan
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