[Pw_forum] Problem with Raman and Infrared Active Modes

[HASAN SAHIN]

The following result is obtained by single calculation at gamma point:

     Mode symmetry, C_3v (3m)   point group:

     omega(  1 -  2) =         -7.7  [cm-1]   --> E    L_3        I+R
     omega(  3 -  3) =         -2.7  [cm-1]   --> A_1  L_1        I+R
     omega(  4 -  5) =         99.4  [cm-1]   --> E    L_3        I+R
     omega(  6 -  7) =        134.5  [cm-1]   --> E    L_3        I+R
     omega(  8 -  8) =        413.2  [cm-1]   --> A_1  L_1        I+R
     omega(  9 - 10) =        756.0  [cm-1]   --> E    L_3        I+R
     omega( 11 - 11) =        852.2  [cm-1]   --> A_1  L_1        I+R
     omega( 12 - 12) =       1058.3  [cm-1]   --> A_1  L_1        I+R


According to this, my system has a symmetry.


-- 

*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/20111007/9cac5e4d/attachment.htm