发明名称 |
Method of calculating magnetic interaction of molecules using localized magnetic orbital |
摘要 |
A magnetic interaction is calculated by expressing a localized magnetic orbital as a linear combination of molecular orbitals and determining a localized magnetic orbital to be calculated from a maximum overlap condition evaluated between a reference orbital localized in anatomic orbital and the localized magnetic orbital. Another magnetic interaction is calculated by expressing a localized magnetic crystal orbital as a linear combination of crystal orbitals and determining a localized magnetic crystal orbital to be calculated from the maximum overlap condition.
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申请公布号 |
US2003204324(A1) |
申请公布日期 |
2003.10.30 |
申请号 |
US20020279913 |
申请日期 |
2002.10.25 |
申请人 |
MITSUBISHI DENKI KABUSHIKI KAISHA |
发明人 |
NOBUTOKI HIDEHARU;NAGAE SUGURU |
分类号 |
G06F17/10;G01N27/72;(IPC1-7):G06F19/00;G01N31/00 |
主分类号 |
G06F17/10 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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