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Estimation of effective exchange integral value of polyradical systems based on the band calculation
Author(s) -
Nakanishi Yasuyuki,
Kitagawa Yasutaka,
Saito Toru,
Kataoka Yusuke,
Matsui Toru,
Kawakami Takashi,
Okumura Mitsutaka,
Yamaguchi Kizashi
Publication year - 2009
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.22375
Subject(s) - cluster (spacecraft) , value (mathematics) , boundary value problem , periodic boundary conditions , quantum , macro , chemistry , boundary (topology) , similarity (geometry) , statistical physics , mathematics , physics , quantum mechanics , mathematical analysis , computer science , statistics , programming language , image (mathematics) , artificial intelligence
Effective exchange integral ( J ab ) values calculated by cluster models were compared with values calculated under the periodic boundary conditions. So far, to estimate the J ab 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