Effective spin Hamiltonians have been for long used for describing the low-temperature magnetic behaviors of mononuclear and polynuclear transition metal complexes. Such modeling is naturally consistent provided that the underlying model Hamiltonian is well grounded, meaning that (i) the many-electron states can be effectively seen as spin states and that (ii) the operators forming the model Hamiltonian together with the effective parameters generate the correct effective spin states. Based on multiconfigurational quantum mechanical calculations and the use of the effective Hamiltonian theory, we showed about a decade ago that we are capable of validating or refining the commonly used model Hamiltonians in mono- and bi-nuclear complexes. In the context of molecular qubits, extension of this approach to tri- and tetra-nuclear complexes was certainly the next step. In this presentation, advantages and bottlenecks of the multiconfigurational approach will be given and illustrated by two main case studies.

Multiconfigurational modeling of polynuclear transition metal complexes

ACS Spring 2022

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