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

Nakanishi Yasuyuki | Zendy; Kitagawa Yasutaka | Zendy; Saito Toru | Zendy; Kataoka Yusuke | Zendy; Matsui Toru | Zendy; Kawakami Takashi | Zendy; Okumura Mitsutaka | Zendy; Yamaguchi Kizashi | Zendy

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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

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