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Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
Author(s) -
Alcoba Diego R.,
Torre Alicia,
Lain Luis,
Oña Ofelia B.,
Oliva Josep M.
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24698
Subject(s) - hamiltonian (control theory) , coupling constant , spin (aerodynamics) , chemistry , operator (biology) , heisenberg model , physics , condensed matter physics , quantum mechanics , thermodynamics , ferromagnetism , mathematics , mathematical optimization , biochemistry , repressor , gene , transcription factor
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 < S ̂ 2 > 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 HeH 2 aggregate and in severalH nclusters ( 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.