CCL: Scaling of Raman Frequencies



 Sent to CCL by: zborowsk[#]chemia.uj.edu.pl
 > I have a few questions concerning the calculation of raman frequencies.
 > The
 > first is, should one consider the IR scaling factors to be valid for
 > Raman?
 > Raman is essentially an emission phenomenon while IR frequencies are an
 > abosorbance phenomenon.
 >
 I do not understand where is the problem (if we consider the frequencies
 scaling, not intensities)? It is true that Raman and IR are based on two
 (very) different phenomena. But the frequencies of normal modes are the
 same and they do not depend on emission or absorption. There is no thing
 like "scaling factor for IR frequencies". You scale frequencies of
 normal
 modes, not IR frequencies or Raman frequencies
 > My second question is, if Raman frequencies should be scaled, should Raman
 > frequencies determined by incorporation of solvent effects also be scaled?
 >
 > Any thoughts on this are welcome.
 >
 >
 > Mark
 >
 --
 Krzysztof Zborowski
 Faculty of Chemistry
 Jagiellonian University
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