Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
It is shown that ab initio simulation can be used as a powerful complementary tool in the interpretation of the experimental reflectance spectra R(v) of crystalline compounds. Experimental frequencies and intensities are obtained from a best fit of R(v) with a set of damped harmonic oscillators, who...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Wiley
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/18954 |