| Accession number;01A1051972 |
| Title;An efficient method to calculate the spin multiplicity of low-dimensional ferromagnetic materials. |
| Author;AOKI YURIKO(Hiroshima Univ., Grad. Sch.) |
Journal Title;Bunshi Kozo Sogo Toronkai Koen Yoshishu
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Journal Code:L0848A
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ISSN:
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VOL.2001;NO.;PAGE.659(2001)
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| Figure&Table&Reference;FIG.1, REF.3 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;An efficient treatment to calculate the spin multiplicity of low-dimensional ferromagnetic polymers was developed at the level of ROHF and UHF methods. In this treatment, monomer units are added one by one to the starting cluster using elongation method in a manner that the high spin multiplicity is generated in the interaction space. In this process, the Non-bonding MOs are localized under the condition that the mixing between the adjacent degenerate orbitals is suppressed as strong as possible. After the HF calculation of the polymer system finishes, the CI method based on the localized molecular orbitals thus obtained is implemented in terms of the Frenkel-type exciton. (author abst.) |
