[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
xirainbow
nkxirainbow at gmail.com
Wed Apr 2 05:58:50 CEST 2014
> omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15 G_4- I
> I want to know among T_1u, G_15 and G_4- , which is belongs to that
> imaginary one?. and This is due to which atom ?.
It is a three-fold degenerate mode. These three symbols (T_1u
G_15 G_4- I) represent this three-fold degenerate.
> omega( 1) = -0.496826 [THz] = -16.572332 [cm-1]
> ( -0.474725 0.000000 -0.149266 0.000000 0.011949 0.000000 )
> ( -0.474725 0.000000 -0.149266 0.000000 0.011949 0.000000 )
> ( -0.478986 0.000000 -0.150606 0.000000 0.012057 0.000000 )
> ( -0.478907 0.000000 -0.150581 0.000000 0.012055 0.000000 )
Omega 1,2, 3 are translation modes. Omit it.
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