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

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Abstract

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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