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Estimation of effective exchange integral value of polyradical systems based on the band calculation



Effective exchange integral (Jab) values calculated by cluster models were compared with values calculated under the periodic boundary conditions. So far, to estimate the Jab value of a macro system, we have considered that of the corresponding to cluster one. However, they will get absolutely nothing out of it if a cluster model and the periodic boundary conditions method give different results to us. The main aim of this report is to give an opinion to this issue using a one-dimensional polyhydrogen system as example. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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