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J-GLOBAL ID：202002220185772932   Reference number：20A0995591

Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

H-HおよびH-He-Hの鎖対単一分子の有効交換積分の比較:理論的研究

Author (11)： Tada Kohei (Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST)) ,  Kawakami Takashi (Department of Chemistry, Graduate School of Science, Osaka University) ,  Kawakami Takashi (Riken Center for Computational Science) ,  Kitagawa Yasutaka (Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University) ,  Okumura Mitsutaka (Department of Chemistry, Graduate School of Science, Osaka University) ,  Okumura Mitsutaka (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University) ,  Yamaguchi Kizashi (Department of Chemistry, Graduate School of Science, Osaka University) ,  Yamaguchi Kizashi (Riken Center for Computational Science) ,  Yamaguchi Kizashi (The Institute of Scientific and Industrial Research, Osaka University) ,  Yamaguchi Kizashi (NanoScience Design Center, Osaka University) ,  Tanaka Shingo (Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST))
Material： Chemistry Letters (Web)
Volume： 49  Issue： 2  Page： 137-140(J-STAGE)  Publication year： 2020 
JST Material Number： U1704A  ISSN： 1348-0715  Document type： Article
Article type： 短報  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *density functional method ,  plane wave ,  molecular orbital calculation ,  *integral of wave function ,  periodic structure ,  spin ,  bond order ,  electronic state ,  molecular model ,  molecular orbital method ,  hydrogen ,  helium ,  band structure ,  intermolecular interaction ,  intramolecular interaction ,  antiferromagnetism ,  exchange interaction
Semi thesaurus term： スピン汚染 ,  *exchange integral

Author keywords (3)： Spin contamination error ,  Approximate spin projection ,  DFT/plane-wave

JST classification (1)： Theory of magnetic properties  (BM06020X)

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Terms in the title (5)： He ,  単一分子 ,  交換積分 ,  理論 ,  研究