Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework
| Autor: | R. C. R. Santos, J. S. Rodríguez Hernández, E. W. S. Caetano, M. Bezerra da Silva, Valder N. Freire |
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| Rok vydání: | 2018 |
| Předmět: |
Infrared
Chemistry Phonon 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Crystal symbols.namesake Metaboric acid chemistry.chemical_compound Molecular vibration 0103 physical sciences symbols Physical chemistry Density functional theory Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology Raman spectroscopy |
| Zdroj: | The Journal of Physical Chemistry A. 122:7628-7645 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.8b05238 |
| Popis: | A combined study of vibrational and thermodynamic properties of metaboric acid (BOH)3O3 crystal polymorphs α, β, and γ were obtained through density functional theory (DFT) calculations in an attempt to resolve the conflicting assignments that currently exist in the literature for them. A complete correlation between the normal-mode assignment and vibrational signatures to distinguish particular features of each metaboric acid polymorph, in particular, those related to motions of the planar layers in α-(BOH)3O3, with a level of detail surpassing essays based on previous published experimental works has been achieved. Besides, no DFT-based research work was published early on the (BOH)3O3 polymorph vibrational properties, and our DFT-simulated infrared and Raman spectra for all metaboric acid polymorphs agree very well with experiment. Comparison of the previously published experimental IR and Raman spectroscopic results with predictions from higher levels DFT calculations allows identification of the in-p... |
| Databáze: | OpenAIRE |
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