Quantum chemical insight on vibration spectra of silica systems |
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Authors: | V D Khavryuchenko V V Lisnyak |
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Institution: | 1. Institute for Sorption and Problems of Endoecology, National Academy of Sciences of Ukraine , Gen. Naumova Street 13, 03680, Kyiv, Ukraine;2. Kyiv National Taras Shevchenko University , Volodymyrska Street 64, 01033, Kyiv, Ukraine |
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Abstract: | A set of silicate ions and corresponding lithium salts have been quantum chemically (QC) simulated in a “free molecule” approach. The infrared (IR), inelastic neutron scattering (INS), and Raman spectra have been simulated and fitted to the experimentally registered ones. The complete assignment of the vibrational bands along with the intensities and potential energy distribution has been performed. The applicability of the traditionally used quasimolecule Si–O–Si model to the interpretation of bands near 440–480 cm? 1 and so-called “Boson” peak near 50 cm? 1 has been critically discussed. |
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Keywords: | Silica Quantum chemical simulation (QC) Infrared spectra (IR) Inelastic neutron scattering (INS) Raman spectra Boson peak |
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