[Pw_forum] frequency of NO molecule

Clark Lee jibiaoli at gmail.com
Wed Sep 6 11:56:06 CEST 2006


Yes ! I want to know any methods for solving this problem too. Anyone know
the answer?

On 9/6/06, Hong, SamPyo <likedew at phys.ksu.edu> wrote:
>
>
> Hello, everyone,
>
> I have a supercell of 32 atoms, 2 of which are a NO molecule adsorbed on
> a metallic surface of 30 atoms.
> I want to calculate frequencies of adsorbed NO molecule only, not those
> for substrate atoms.
>
> How can I do this?
>
>
> My sincere thanks in advance.
>
> Sampyo Hong
> ______________________________
> Research Associate
> Department of Physics, Kansas State University, Manhattan, KS 66506,
> USA.
> E-Mail: likedew at phys.ksu.edu   WEB:
> http://www.phys.ksu.edu/personal/likedew
> Phone: +1-785-532-1642           FAX:   +1-785-532-6806
> Favorite quotation:
> "God demonstrates his own love for us in this: While we were still
> sinners, Christ died for us."
> _______________________________
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Standing on the shoulders of Newton
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20060906/48f6f6e3/attachment.htm 


More information about the Pw_forum mailing list