Energy partitioning for "fuzzy" atoms


Autoria(s): Salvador Sedano, Pedro; Mayer, István
Data(s)

26/03/2011

Resumo

The total energy of molecule in terms of 'fuzzy atoms' presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical energy scale according to proper definitions. The Becke's integration scheme and weight function determines realization of method which permits effective numerical integrations

Identificador

http://hdl.handle.net/10256/3292

Idioma(s)

eng

Publicador

American Institute of Physics

Direitos

Tots els drets reservats

Palavras-Chave #Àtoms #Conjunts borrosos #Dinàmica molecular #Física nuclear #Funcional de densitat, Teoria del #Hilbert, Espais de #Orbitals moleculars #Atoms #Density functionals #Fuzzy sets #Hilbert space #Molecular dynamics #Molecular orbitals #Nuclear physics
Tipo

info:eu-repo/semantics/article