Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex
M. Georgiev,
H. Chamati
Abstract:We introduce a multi-configurational approach to study the magneto-structural correlations in 3d 2 systems. The theoretical framework represents a restricted active space self-consistent field method, with active space optimized to the number of all non-bonding orbitals. To demonstrate the validity and effectiveness of the method, we explore the physical properties of the trigonal bipyramidal spin-one single-ion magnet (C 6 F 5 ) 3 trenVCN t Bu. The obtained theoretical results show a good agreement with the e… Show more
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