Theoretical investigation on the IR spectra of four-membered silicon oxide ring

To test the mass effect on the ring vibrational frequencies (SiO2) shift of the four‐membered silicon oxide ring, the deuterium and the tritium substituted cyclodisiloxanes on the hydrogen positions are examined at the CCSD(T)/cc‐pVTZ level of theory. The SiO2 ring vibrations for a silicon oxide sur...

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Bibliographic Details
Published in:International journal of quantum chemistry 2011-11, Vol.111 (14), p.3755-3760
Main Authors: Mhin, Byung Jin, Seo, Hyun-Il, Kim, Seung-Joon
Format: Article
Language:English
Subjects:
B3LYP
CCSD(T)
cyclodisiloxanes
Si3O5O2Si3O5
silicon oxide ring
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Summary:To test the mass effect on the ring vibrational frequencies (SiO2) shift of the four‐membered silicon oxide ring, the deuterium and the tritium substituted cyclodisiloxanes on the hydrogen positions are examined at the CCSD(T)/cc‐pVTZ level of theory. The SiO2 ring vibrations for a silicon oxide surface model compound, substituted cyclodisiloxane (Si3O5O2Si3O5) with two six‐membered ring, are also calculated at the B3LYP/cc‐pVTZ level of theory. Our results of 909 and 920 cm−1 are in good agreement with the experimental result. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22900