方法对比
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| 组态相互作用× | XANES× | |
|---|---|---|
| 领域 | 光谱学 | 光谱学 |
| 方法族 | Process / pipeline | Process / pipeline |
| 起源年份≠ | 1960 | 1975 |
| 提出者≠ | Clemens Roothaan | Peter Lee |
| 类型≠ | Computational method | Synchrotron technique |
| 开创性文献≠ | Roothaan, C. C. J. (1960). New developments in molecular orbital theory. Reviews of Modern Physics, 32(2), 179-185. link ↗ | Lee, P. A., & Pendry, J. B. (1975). Theory of extended x-ray absorption fine structure. Physical Review B, 11(8), 2795-2811. DOI ↗ |
| 别名≠ | CI, configuration interaction method, CI calculations | XANES spectroscopy, near-edge X-ray absorption |
| 相关 | 3 | 3 |
| 摘要≠ | Configuration Interaction (CI) is a post-Hartree-Fock quantum chemistry method that improves upon mean-field molecular orbital theory by treating electron correlation through a linear combination of electronic configurations. Introduced by Roothaan in 1960, CI corrects for the fundamental limitation of single-determinant theory by allowing the wavefunction to be a superposition of excited-state Slater determinants, systematically accounting for electron-electron interactions. | X-ray Absorption Near Edge Structure (XANES) is a synchrotron X-ray spectroscopy technique that measures the electronic and geometric structure around a specific atom by analyzing the X-ray absorption spectrum within about 50 eV of an absorption edge. Developed by Lee and Pendry in 1975, XANES is complementary to EXAFS and reveals valence state, local symmetry, and unoccupied orbital structure through near-threshold features and resonances. |
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