CONDON 3.0: An Updated Software Package for Magnetochemical Analysis-All the Way to Polynuclear Actinide Complexes

摘要

An update to the computational framework CONDON, introducing the ability to model and predict the magnetic and electronic properties of polynuclear exchanged-coupled actinide systems, such as homonuclear and heteronuclear coordination clusters of 5f ions, is presented. The program can intuitively fit experimental magnetic and spectroscopic data from multiple sources simultaneously, under consideration of a "full model" ligand field theory Hamiltonian. CONDON accounts simultaneously for all aspects relevant to the magnetic characteristics: interelectronic repulsion, ligand field potential, spin-orbit coupling, interatomic exchange interactions, and applied magnetic field. As exemplified by several examples, CONDON represents the first program package able to accurately describe single-ion effect in exchange-coupled actinide systems, limited only by available computational resources. (C) 2018 Wiley Periodicals, Inc.