Determination of energies and electronic densities of functional groups according to partitionings in the physical space

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This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of at...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C.
Formato: JOUR
Materias:
Atomic physics
Atoms
Molecular electronics
Organic compounds
Atomic domains
Atomic groups
Consistent
Density matrixes
Electronic densities
Electronic energies
Extending
First-order
Mathematical frameworks
Molecular fragments
Numerical determinations
Physical spaces
Functional groups
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v112_n40_p10023_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.

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