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Abstract:

This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.

Registro:

Documento: Artículo
Título:Energy decompositions according to physical space partitioning schemes
Autor:Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C.
Filiación:Departamento de Química Física, Facultad de Ciencias, Universidad Del País Vasco, Apartado Postal 644, E-48080 Bilbao, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Chemical picture; Computational costs; Energy decomposition; Physical space partitioning schemes; Algorithms; Atoms; Chemical bonds; Computational methods; Costs; Decomposition; Energy management; Molecular dynamics
Año:2005
Volumen:122
Número:7
DOI: http://dx.doi.org/10.1063/1.1850906
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v122_n7_p_Alcoba.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n7_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L. & Bochicchio, R.C. (2005) . Energy decompositions according to physical space partitioning schemes. Journal of Chemical Physics, 122(7).
http://dx.doi.org/10.1063/1.1850906
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Energy decompositions according to physical space partitioning schemes" . Journal of Chemical Physics 122, no. 7 (2005).
http://dx.doi.org/10.1063/1.1850906
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Energy decompositions according to physical space partitioning schemes" . Journal of Chemical Physics, vol. 122, no. 7, 2005.
http://dx.doi.org/10.1063/1.1850906
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. Energy decompositions according to physical space partitioning schemes. J Chem Phys. 2005;122(7).
http://dx.doi.org/10.1063/1.1850906