Energy decompositions according to physical space partitioning schemes

• Autores: Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C.
• Año de publicación: 2005
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: J Chem Phys 2005;122(7)
• Materia: Chemical picture; Computational costs; Energy decomposition; Physical space partitioning schemes; Algorithms; Atoms; Chemical bonds; Computational methods; Costs; Decomposition; Energy management; Molecular dynamics
• Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales

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.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.