[Pw_forum] frequency of NO molecule
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
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,
> E-Mail: likedew at phys.ksu.edu WEB:
> 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."
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