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• W2034204471 abstract "A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the bonds. The resulting matrices have good localization properties, in contrast to single-index atomic partitioning schemes of the molecular density matrix. It is shown that the electron density assigned to individual atoms, when derived from the density matrix partitioning, can be made consistent with well-known partitions of the electron density over atom in the molecule basins, either with sharp or with fuzzy boundaries. The method is applied to a test set of about 50 molecules, representative for various types of chemical binding. A close correlation is observed between the trace of the bond matrices and the shared electron density index." @default.
• W2034204471 created "2016-06-24" @default.
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• W2034204471 date "2010-04-27" @default.
• W2034204471 modified "2023-10-07" @default.
• W2034204471 title "Partitioning of the molecular density matrix over atoms and bonds" @default.
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• W2034204471 doi "https://doi.org/10.1063/1.3394018" @default.
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