Коливальна спектроскопія фулереноподібних молекул діоксиду кремнію
The IR spectra of fullerene-like molecules (SiO2)20(H2O)10 and (SiO2)20 and Raman spectra of hydroxylated molecules (SiO2)N(H2O)N/2 have been calculated using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and assignment of frequencies in conformi...
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| Date: | 2013 |
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| Main Authors: | , |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2013
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/507 |
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| Journal Title: | Surface |
| Download file: |  |
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Surface| Summary: | The IR spectra of fullerene-like molecules (SiO2)20(H2O)10 and (SiO2)20 and Raman spectra of hydroxylated molecules (SiO2)N(H2O)N/2 have been calculated using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and assignment of frequencies in conformity with the shape fluctuations have been executed. |
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