[Pw_forum] frequency of NO molecule
akohlmey at cmm.chem.upenn.edu
Thu Sep 7 17:41:52 CEST 2006
On 9/7/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> On Thursday 07 September 2006 16:01, Axel Kohlmeyer wrote:
> > how about including several atoms in the neighborhood of the
> > adsorbed molecule? this is how it works in CPMD: you pick an
> > atom (or pick a reference coordinate) and set a radius and then
> > do the vibrational analysis for those atoms and keep the rest fixed.
> > this way you include at least the contributions from the near
> > neighbors, have the rest as 'static background', and still save
> > a lot of (cpu) time.
> the problem I see in this approach is that the vibrations of
> surface atoms close to the adsorbed molecule may be
> strongly correlated to vibrations of other atoms in the
> surface; i.e., taking only a few surface atoms close to
> the molecule will produce rather bogus displacement
> patterns for those atoms.
ok, makes sense. it would still be interesting to see
how much this can actually affect the internal(!) vibrations
of the adsorbed molecule (which is what this was about).
would make a nice undergrad project, too bad i have
nobody around to assign this to. :(
> Paolo Giannozzi Phone: +39/050-509876
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Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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