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The Hollow Spherical Silica Molecule (SiO<sub>2</sub>)<sub>20</sub>(H<sub>2</sub>O)<sub>10</sub>: Theoretical Calculations of the IR spectrum

O. Filonenko et al · Vasyl Stefanyk Carpathian National University · 2018

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Author / responsible party
O. Filonenko et al
Publisher
Vasyl Stefanyk Carpathian National University
Year
2018
ISSN
1729-4428
ISSN
1729-4428
Language
English

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<span>The IR spectrum of hollow spherical molecule (SiO</span><sub>2</sub><span>)</span><sub>20</sub><span>(H</span><sub>2</sub><span>O)</span><sub>10</sub><span> 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 (SiO</span><sub>2</sub><span>)</span><sub>20</sub><span>(H</span><sub>2</sub><span>O)</span><sub>10</sub><span> is consistent with the experimental spectra of nanospheres, so the molecule ((SiO</span><sub>2</sub><span>)</span><sub>20</sub><span>(H</span><sub>2</sub><span>O)</span><sub>10</sub><span> and its higher homologues can be used in quantum-chemical calculations of the properties of synthesized hollow nanospheres (d ≈ 290 nm). </span><br /><strong>Keywords:</strong><span> hollow spherical silica molecule; IR-spectroscopy; density functional theory.</span>

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APA 7

al, O. F. E. (2018). The Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum. https://doi.org/10.15330/pcss.18.1.111-116

MLA

al, O. Filonenko et. "The Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum." 2018. https://doi.org/10.15330/pcss.18.1.111-116.

Chicago

al, O. Filonenko et. 2018. "The Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum.". https://doi.org/10.15330/pcss.18.1.111-116.

Harvard

al, O. F. E. 2018, The Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum, Vasyl Stefanyk Carpathian National University, available at: https://doi.org/10.15330/pcss.18.1.111-116 [Accessed 9 Aug. 2026].

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Title
The Hollow Spherical Silica Molecule (SiO<sub>2</sub>)<sub>20</sub>(H<sub>2</sub>O)<sub>10</sub>: Theoretical Calculations of the IR spectrum
Author / contributors
O. Filonenko et al
Publisher
Vasyl Stefanyk Carpathian National University
Publication year
2018
ISSN
1729-4428
ISSN
1729-4428
Language
English
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