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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
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UNSPECIFIED (1995) 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. EUROPHYSICS LETTERS, 29 (8). pp. 647-652. ISSN 0295-5075.
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Abstract
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-NIT approach.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | EUROPHYSICS LETTERS | ||||
Publisher: | EDITIONS PHYSIQUE | ||||
ISSN: | 0295-5075 | ||||
Official Date: | 10 March 1995 | ||||
Dates: |
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Volume: | 29 | ||||
Number: | 8 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 647-652 | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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