Dear users, I am working on a surface catalyzed reaction problem in which I have to analyze the first elementary step of adsorption. I am performing a projected density of states (PDOS) analysis for a reactant molecule adsorbing on a metal surface. Could some one please tell me if the Lowdin charge populations that arise out of a PDOS analaysis are reliable ? To what extent can they be used to draw inferences on charge donation and acceptance patterns between metal substrate and reactant molecule.
Thanks in advance and Good luck for your work ! Best regards, Siva Rama Krishna J Member of Technical staff Computational Research Laboratories Limited India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090915/b1d5bb66/attachment.htm
