Discrete vector calculus on periodic systems of atoms and molecules
| Autor: | Ray Hefferlin |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Curl (mathematics)
Vector operator Applied Mathematics Mathematical analysis Scalar potential Geometry General Chemistry Conservative vector field Vector Laplacian Vector calculus identities Physics::Atomic and Molecular Clusters Vector field Physics::Atomic Physics Physics::Chemical Physics Mathematics Vector potential |
| Zdroj: | Journal of Mathematical Chemistry. 43:386-394 |
| ISSN: | 1572-8897 0259-9791 |
| Popis: | In this paper we combine atomic and molecular data, which are displayed in their periodic systems, in such a way as to take the discrete gradient. Then we act on the resulting vector field with the discrete vector divergence. The curl is obviously zero; the scalar field is conservative. We act on the original data with the discrete Laplacian operator (the iterated average utilizing only data on a border which contains the extreme values). The properties considered are atomic electronegativity, ionization potential and radius; and diatomic-molecular dissociation potential and internuclear separation. The calculus should work well to highlight the local energy minima of the nuclear valley of stability. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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