>* According to this, my system has a symmetry. * it has no inversion symmetry. If I remember correctly, in systems having inversion symmetry, modes are either IR- or Raman-active but not both. Do you have any evidence that some of the modes indicated as active are not?
There is no any experimental data on this structure, however I know some structures (having C_3v symmetry) with seperated R and IR peaks. Actually, being R (or IR) active of acoustic modes arouses suspicion about calculation. -- *SINCERELY ########################################## Hasan Sahin Bilkent University National Nanotechnology Research Center http://www.bilkent.edu.tr/~shasan/ http://www.researcherid.com/rid/G-4747-2010 ##########################################* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/b4551bbc/attachment.htm
