Improved density functional calculations including magnetic effects for RfCl and its homologues

Anton, J.*; Hirata, Masaru ; Fricke, B.*; Pershina, V.*

We use the newly developed non collinear spin polarized density functional method to describe the tetrachlorides of element Rutherfordium (Rf) and its homologues. It is the first time that a real three-dimensional molecule is described with this method. Without any additional corrections (used so far for the atomic values) we get nearly complete agreement for all homologues and thus a good prediction for the unknown value for RfCl.