Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach |
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| Authors: | Diego R Alcoba Alicia Torre Luis Lain Ofelia B Oña Josep M Oliva |
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| Institution: | 1. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires. Ciudad Universitaria, , 1428 Buenos Aires, Argentina;2. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas. Ciudad Universitaria, , 1428 Buenos Aires, Argentina;3. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, , Apdo, 644 E‐48080 Bilbao, Spain;4. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas.Diag. 113 y 64 (S/N), , 1900 La Plata, Argentina;5. Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas, , 28006 Madrid, Spain |
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| Abstract: | This work studies the ability of the two‐center local spin quantities, provided by the partitioning of the expectation value of the spin‐squared operator  corresponding to N‐electron systems, for determining spin‐exchange coupling constants within the Heisenberg spin Hamiltonian model. The spin‐exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in the HeH2 aggregate and in several  clusters (n = 2, 3, 4) with different geometrical arrangements, using internuclear distances larger than the equilibrium ones (beyond the bonding regions). The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | Heisenberg spin Hamiltonian coupling constants spin populations |
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