[Pw_forum] Problem with Raman and Infrared Active Modes: SOLVED

[Paolo Giannozzi]

On Dec 2, 2011, at 18:32 , HASAN SAHIN wrote:

>      omega(  4 -  5)   =         102.9  [cm-1]   --> E     
> L_3          I+R
>      omega(  6 -  7)   =         156.9  [cm-1]   --> E     
> L_3          I+R
>      omega(  8 -  8)   =         402.0  [cm-1]   --> A_1   
> L_1        I+R
>      omega(  9 - 10)  =         719.8  [cm-1]   --> E     
> L_3          I+R
>      omega( 11 - 11) =         831.9  [cm-1]   --> A_1  L_1        I+R
>      omega( 12 - 12) =       1042.2  [cm-1]   --> A_1  L_1        I+R

no inversion symmetry

>      omega(  4 -  5)   =        104.8  [cm-1]   --> E_g   
> L_3          R
>      omega(  6 -  7)   =        165.5  [cm-1]   --> E_u   
> L_3'         I
>      omega(  8 -  8)   =        398.5  [cm-1]   --> A_1g L_1         R
>      omega(  9 - 10)  =        715.3  [cm-1]   --> E_g  L_3          R
>      omega( 11 - 11) =        827.6  [cm-1]   --> A_2u L_2'        I
>      omega( 12 - 12) =       1042.5  [cm-1]   --> A_1g L_1        R

inversion symmetry (note the "g" and "u", standing for "gerade", even,
and "ungerade", odd). In presence of inversion symmetry, Raman-active
modes are even, Infrared-active modes are odd

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222