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Molecular dynamics calculation of the infrared and Raman spectra of ice IX in the translational mode region

✍ Scribed by John S. Tse; Michael L. Klein

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
549 KB
Volume
142
Category
Article
ISSN
0009-2614

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✦ Synopsis

The infrared and Raman spectra of ice IX, in the translational mode region, are calculated by molecular dynamics assuming an interaction-induced dipole mechanism and using a simple point-charge effective pair potential for the intermolecular interactions. The results indicate that the dipole-induced-dipole model is able to reproduce the main features of the observed spectra. Although the calculated and observed lattice mode frequencies are in reasonable agreement, the intensities are less satisfactory.

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