Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/93035
Title: Ab Initio calculations on normal mode vibrations and The raman and IR spectra of the [B3O6]3- metaborate ring
Authors: Wu, K.
Lee, S.-Y. 
Issue Date: 30-Jan-1997
Source: Wu, K.,Lee, S.-Y. (1997-01-30). Ab Initio calculations on normal mode vibrations and The raman and IR spectra of the [B3O6]3- metaborate ring. Journal of Physical Chemistry A 101 (5) : 937-940. ScholarBank@NUS Repository.
Abstract: Normal vibrational modes of the [B3O6]3- metaborate ring are obtained at the Hartree-Fock level by ab initio calculations. The Raman and IR spectra are predicted, and the former are compared with available experimental results of molten crystal metaborates that contain [B3O6]3- rings, i.e., β-BaB2O4 and CsBO2 crystals. The internal vibrations of the [B3O6]3- ring are dominant in the whole crystal lattice vibrations of these nonlinear optical crystals. Also, the [B3O6]3- ring accounts for the IR transparency cut-off in such crystals. It is deduced from the predicted IR spectrum of a [B3O6]3- ring that the transparency cut-off frequency of the β-BaB2O4 crystal on the IR side is below 4000 cm-1 (>2.5 μm), which agrees well with the measured data. This study is also useful for understanding the vibrational contributions to nonlinear optical polarizabilities.
Source Title: Journal of Physical Chemistry A
URI: http://scholarbank.nus.edu.sg/handle/10635/93035
ISSN: 10895639
Appears in Collections:Staff Publications

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