A Localized Molecular Orbital Approach to the Bond Moment Theory
نویسندگان
چکیده
منابع مشابه
Many-body localized molecular orbital approach to molecular transport
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
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15 صفحه اولO ct 2 01 2 Many - body localized molecular orbital approach to molecular transport
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
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15 صفحه اولLocalized orbital theory and ammonia triborane.
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1983
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.56.1924