Comparison of the Electron Localization Function and Deformation Electron Density Maps for Selected Earth Materials
The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (44), p.10022-10027 |
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| container_issue | 44 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 109 |
| creator | Gibbs, G. V Cox, D. F Ross, N. L Crawford, T. D Downs, R. T Burt, J. B |
| description | The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution. |
| doi_str_mv | 10.1021/jp052661u |
| format | Article |
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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (44), p.10022-10027 |
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| source | ACS Publications |
| title | Comparison of the Electron Localization Function and Deformation Electron Density Maps for Selected Earth Materials |
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