[Pw_forum] Raman and IR spectra

[Eduardo Menendez]

I do not see an obvious impossibility to calculate the IR and Raman
spectrum of a cluster made of metal elements. A cluster is not a metal,
just treat it like a molecule. A metal is a periodic quasi-infinite crystal
with zero gap between occupied and empty levels.

If the cluster  has an open shell configuration , i.e., the HOMO is
partiallly occupied, then it may not be possible to calculate IR and Raman
with QE. However, if this were the case, the cluster would probably
undergone a distortion (Jahn Teller effect) and will open a gap.


Eduardo Menendez Proupin
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
URL: http://www.gnm.cl/emenendez

“No cometerás actos impuros ni publicarás en revistas open-acces”


On 10/27/15, Gul Rahman <gulrahman at qau.edu.pk> wrote:
> Dear All,
> Is it possible to calculate the Raman and IR spectra of metallic clusters
> with QE. I heard it is possible to calculate it for semiconductors, but
not
> for metallic.
> Why QE is not able to calculate IR and Raman spectra of a metallic system.
> Thanks,
> Gul
>
>
> --
>
>
> Dr. Gul Rahman
> Assistant Professor,
> Department of Physics,
> Quaid-i-Azam University,
> Islamabad, Pakistan
> http://www.qau.edu.pk/profile.php?id=818020
>


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