Коливальна спектроскопія фулереноподібних молекул діоксиду кремнію

• Datum: 2013
• Hauptverfasser: Filonenko, O. V., Lobanov, V. V.
• Format: Artikel
• Sprache: Ukrainisch
• Veröffentlicht: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2013
• Online Zugang: https://surfacezbir.com.ua/index.php/surface/article/view/507
• Назва журналу: Surface

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...