Topological population analysis from higher order densities. I. Hartree-Fock level
In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate too...
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| Autores principales: | , , , |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio |
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| Sumario: | In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules. |
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