Re: [Wien] SO in 3d and 4f elements

On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote: > Dear Pablo > > It really depends on the property you are considering: > > 1. In terms of chemical bond, the effect of SO on 3d and 4f elements > will be negligeable. In terms of chemical bond electrostatic interactions are

Re: [Wien] SO in 3d and 4f elements

Dear Pablo It really depends on the property you are considering: 1. In terms of chemical bond, the effect of SO on 3d and 4f elements will be negligeable. 2. In terms of spectroscopy it can be significant if you have access to d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar

[Wien] SO in 3d and 4f elements

Dear WIEN2k community, I know that spin-orbit coupling in 4d and 5d is important, but how important is SOC for 3d and 4f elements? Yours Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at