A comparison between ab initio calculated and measured Raman spectrum of triclinic albite (NaAlSi3O8)
作者： Irene Aliatis , Erica Lambruschi , Luciana Mantovani , Danilo Bersani , Sergio Andò
DOI: 10.1002/JRS.4670
关键词:
摘要: Albite is one of the most common minerals in Earth's crust, and its polymorphs can be found rocks with different cooling histories. The characteristic spectrum vibration albite mineral reflects structural Si/Al ordering. In this study, we report on comparison between Raman spectra measured a natural fully ordered (as deduced basis single-crystal X-ray diffraction data) ‘low albite’, NaAlSi3O8, those calculated at hybrid Hartree–Fock/density functional theory level by employing WC1LYP Hamiltonian, which has proven to give excellent agreement experimentally vibrational wavenumbers silicate minerals. All 39 expected Ag modes are identified spectra, their intensities, scattering configurations, correspond well ones. average absolute discrepancy ~3.4 cm−1, being maximum |Δv|max ~ 10.3 cm−1. very good quality results allows for reliable assignments features specific patterns atomic motion. Copyright © 2015 John Wiley & Sons, Ltd.
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