IR frequencies of NaNO3 crystal
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7:44:08 PM PDT - Fri, Apr 6th 2012
Experimentally, the IR spectrum of a NaNO3 crystal in KBR contains frequencies similar to the normal modes of the gas phase anion NO3- with three additional higher frequency modes.

Can I calculate the frequencies of NaNO3 by using a Plane Wave basis with periodic boundary conditions and the known crystal parameters of NaNO3?

thank you very much for your guidance,
don burgess


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