Energy partitioning for 'fuzzy' atoms
| Autor: | Pedro Salvador, István Mayer |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2011 |
| Předmět: |
Weight function
Atoms Fuzzy sets Conjunts borrosos Orbitals moleculars Fuzzy set Nuclear physics General Physics and Astronomy Molecular dynamics Fuzzy logic Àtoms Quantum mechanics Molecular orbital Statistical physics Dinàmica molecular Physical and Theoretical Chemistry Hilbert Espais de Density functionals Physics Funcional de densitat Teoria del Hilbert space Chemical energy Molecular orbitals Density functional theory Física nuclear Energy (signal processing) |
| Zdroj: | Recercat. Dipósit de la Recerca de Catalunya instname © Journal of Chemical Physics, 2004, vol. 120, núm. 11, p. 5046-5052 Articles publicats (D-Q) DUGiDocs – Universitat de Girona |
| Popis: | The total energy of a molecule is presented as a sum of one- and two-atomic energy components in terms of "fuzzy" atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. By proper definitions the energy components are on the chemical energy scale. The method is realized by using Becke's integration scheme and weight function permitting very effective numerical integrations. |
| Databáze: | OpenAIRE |
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