Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2011-09-01

Ab initio calculation of vibrational frequencies and Raman spectra of barium peroxide glass including comparison of tetrahedral BaO4 with GeO4 and SiO4.

Ahmad Nazrul Rosli, Noriza Ahmad Zabidi, Hasan Abu Kassim, Keshav N Shrivastava

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 79(5) , 1251-5, (2011)

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Abstract

We have calculated the vibrational frequencies of clusters of atoms from the first principles by using the density-functional theory in the local density approximation (LDA). We are also able to calculate the electronic binding energy for all of the clusters of atoms from the optimized structure. We have made clusters of BanOm (n, m=1-6) and have determined the bond lengths, vibrational frequencies as well as intensities in each case. We find that the peroxide cluster BaO2 occurs with the O-O vibrational frequency of 836.3 cm(-1). We also find that a glass network occurs in the material which explains the vibrational frequency of 67 cm(-1). The calculated values agree with those measured from the Raman spectra of barium peroxide and Ba-B-oxide glass. We have calculated the vibrational frequencies of BaO4, GeO4 and SiO4 each in tetrahedral configuration and find that the vibrational frequencies in these systems depend on the inverse square root of the atomic mass.Copyright © 2011 Elsevier B.V. All rights reserved.