[Wien] calculate the dipole moment of the monolayer on the surface

Jonas Baltrusaitis jasius_1 at yahoo.com
Tue Sep 1 03:53:13 CEST 2009


Hi,

is there a way to somehow calculate a dipole moment of the surface model alone and with a monolayers of molecules adsorbed on it? This goes well beyond usual gas phase single point molecule electric property calculations and I am not sure if this can be done with Wien2k or any other solid state package, for that matter. Any guidelines and/or references would be appreciated

Jonas


      


More information about the Wien mailing list