Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄.

ABSTRACT: This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi- and pyramidal 3d⁸ mono- and polynuclear nanomagnets. The focus lies on entirely unraveling the system's intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d⁸ systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measu

SUBMITTER: Georgiev M 

PROVIDER: S-EPMC10413474 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature