Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT

摘要

We present computations of the zero field splitting constants in a tris-hydroxo bridged chromium dimer (Kremer's dimer). A comparison is given of broken symmetry density functional theory (DFT) and multiconfigurational ab initio methods for evaluating ZFS constants. Kremer's dimer is known to be antiferromagnetically coupled, with the spin ladder order of E(S = 0) < E(S = 1)