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Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian

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    Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian
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    Laboratoire de Chimie et Physique Quantiques, IRSAMC/UMR5626, Université de Toulouse III, 118 route de Narbonne, F-31062 Toulouse Cédex 4, France, Departament de Química Física i Inorganica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, 43007 Tarragona, Spain, Laboratoire de Mathématiques, Physiques et Systemes, Université de Perpignan Via Domitia, 52 avenue Paul Alduy, 66860 Perpignan, France, and Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluis Companys 23, 08010 Barcelona, Spain
    * Corresponding author phone: +33561556488; e-mail: [email protected] (R.M.).
    †Université de Toulouse III.
    ‡Universitat Rovira i Virgili.
    §Université de Perpignan Via Domitia.
    ∥Institució Catalana de Recerca i Estudis Avançats (ICREA).
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2010, 6, 1, 55–65
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    https://doi.org/10.1021/ct900473u
    Published December 23, 2009
    Copyright © 2009 American Chemical Society
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    Abstract

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    The magnetic anisotropy of the [Ni2(en)4Cl2]2+ (en = ethylenediamine) complex has been studied using wave function based computational schemes. The spin−orbit state interaction methodology provides accurate ab initio energies and wave functions that are used to interpret the anisotropy in bimetallic complexes. The extraction of the anisotropic spin Hamiltonian is performed using the effective Hamiltonian theory. This procedure which has successfully been applied to mononuclear complexes enables one to solve the weak exchange limit. It is shown that the standard coupled spin Hamiltonian only describes a part of the anisotropy of the molecule. Important higher order terms such as the biquadratic anisotropic exchange should be included in the model for an appropriate description of the anisotropy.

    Copyright © 2009 American Chemical Society

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    Supporting Information

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    Matrix elements of the standard coupled spin Hamiltonian in the |MSA, MSB⟩ basis in an arbitrary coordinate frame, SO-SI spectrum of [Ni2(en)4Cl2]2+ as function of the isotropic exchange J, orthonormalized projections of the ab initio wave functions on the |S, MS⟩ model space, effective Hamiltonian in the |S, MS⟩ space, effective Hamiltonian in |MSA, MSB⟩ basis obtained with the CASSCF spin-free energies on the diagonal of the spin−orbit matrix, and the coupled spin Hamiltonian matrix extended with fourth-order interaction in the magnetic axes frame. This material is available free of charge via the Internet at http://pubs.acs.org.

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    73. Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Susanna Monti, Giacomo Prampolini. Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach. Physical Chemistry Chemical Physics 2011, 13 (10) , 4709. https://doi.org/10.1039/c0cp01878c
    74. Maria-Angels Carvajal, Rosa Caballol, Coen de Graaf. Insights on the photomagnetism in copper octacyanomolybdates. Dalton Transactions 2011, 40 (28) , 7295. https://doi.org/10.1039/c1dt10120j
    75. Rémi Maurice, Coen de Graaf, Nathalie Guihéry. Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes. The Journal of Chemical Physics 2010, 133 (8) https://doi.org/10.1063/1.3480014
    76. Rémi Maurice, Coen de Graaf, Nathalie Guihéry. Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian. Physical Review B 2010, 81 (21) https://doi.org/10.1103/PhysRevB.81.214427
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    Cite this: J. Chem. Theory Comput. 2010, 6, 1, 55–65
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    https://doi.org/10.1021/ct900473u
    Published December 23, 2009
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