Hi Some people take this formula to compute U for their material. E(d_n+1)+E(d_n-1)-2E(d_n)==U For isolated atom(Ti), the HOMO and LUMO is d orbital. On the other hand the affinity and ionization energy is like this: A = E(n)-E(n+1) I = E(n-1)-E(n) So can I compute A and I and then U=A-I. Is is correct? thanks a lot
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090811/e94b56d7/attachment.htm