The Removal of the Muffin-Tin Approximation and Use of Self-Consistent-Field Electron Densities for Calculating the K -Edge X-Ray Absorption Near-Edge Structure of Chlorine
| Autor: | R. F. Pettifer, P. Sherwood, D. L. Foulis |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
Materials science
Field (physics) X-ray absorption near edge structure General Physics and Astronomy chemistry.chemical_element Electron Self consistent Condensed Matter::Materials Science Muffin-tin approximation chemistry K-edge Chlorine Physics::Chemical Physics Atomic physics Absorption (electromagnetic radiation) |
| Zdroj: | Europhysics Letters (EPL). 29:647-652 |
| ISSN: | 1286-4854 0295-5075 |
| DOI: | 10.1209/0295-5075/29/8/010 |
| Popis: | Scattered-wave calculations of X-ray absorption near-edge structure are presented for the K-edge of molecular chlorine. The calculations are based on different choices of one-electron potential: using either overlapped-free-atom or self-consistent-field (SCF) molecular electron densities; and either making the muffin-tin (MT) approximation or relaxing it (non-MT). The SCF non-MT results approach quantitative agreement with experiment, indicating the necessity of both SCF densities and the non-MT approach. |
| Databáze: | OpenAIRE |
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