A Local Spin Procedure To Determine Heisenberg Exchange Coupling Constants In Clusters With Magnetic Sites

J.M. OLIVA; D.R. ALCOBA; A. TORRE; L. LAIN; O.B. OÑA

Santiago de Chile

Congreso; Tenth Triennial Congress Of The World Association Of Theoretical And Computational Chemists (Watoc-2014); 2014

World Association Of Theoretical And Computational Chemists

In this work, we study the ability of the two-center local spin quantities, provided by the direct partitioning of the expectation value of the spin-squared operator <S2> corresponding to N-electron systems [1], for determining spin-exchange coupling constants within the Heisenberg spin Hamiltonian model [2]. The spin-exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in several aggregates and atomic clusters and with different geometrical arrangements. The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology. References: [1] D. R. Alcoba, A. Torre, L. Lain, R.C. Bochicchio, J. Chem. Theory Comput. 7 (2011) 3560; [2] D.R. Alcoba, A. Torre, L. Lain, O.B. Oña, J.M. Oliva, Int. J. Quantum Chem (2014), http://dx.doi.org/10.1002/qua.24698