Open AccessThe Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum
Author(s) -
О. В. Філоненко,
В. В. Лобанов,
A. G. Grebenyuk
Publication year - 2017
Publication title -
fìzika ì hìmìâ tverdogo tìla
Language(s) - English
Resource type - Journals
eISSN - 2309-8589
pISSN - 1729-4428
DOI - 10.15330/pcss.18.1.111-116
Subject(s) - molecule , density functional theory , basis set , computational chemistry , spectrum (functional analysis) , molecular physics , spectral line , infrared , infrared spectroscopy , materials science , vibration , quantum , harmonic , chemistry , physics , quantum mechanics , organic chemistry
The IR spectrum of hollow spherical molecule (SiO2)20(H2O)10 have been calculated within harmonic approximation using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and an assignment have been made of the frequencies to the forms of vibrations. It has been shown that the theoretically calculated spectrum of molecule (SiO2)20(H2O)10 is consistent with the experimental spectra of nanospheres, so the molecule (SiO2)20(H2O)10 and its higher homologues can be used in quantum-chemical calculations of the properties of synthesized hollow nanospheres (d ≈ 290 nm).