I. Fejes et al., A theoretical study of the effect on the vibrational spectrum of the stepwise sulfur by selenium substitution in arsenic pentasulfide, J MOL ST-TH, 531, 2000, pp. 407-414
This work deals with the theoretical investigation of the vibrational spect
ra of the As2S5-xSex (from x = 0 to x = 5 modes of glassy alloys) type comp
ounds. Molecular geometries and vibrational spectra of all their conformers
were calculated quantum chemically. Normal coordinate analysis was carried
out for all these molecules. The results show the very characteristic posi
tions of the central As-S and As-Se stretching frequencies. Besides, with i
ncreasing x all the normal modes become more and more characteristic, i.e.
group frequencies. As expected, with increasing Se content the frequencies
of the normal modes shifted to lower ones. (C) 2000 Elsevier Science B.V. A
ll rights reserved.