Порівняння методів
Переглядайте обрані методи поруч; рядки з відмінностями підсвічено.
| Конфігураційна взаємодія× | EXAFS× | |
|---|---|---|
| Галузь | Спектроскопія | Спектроскопія |
| Родина | Process / pipeline | Process / pipeline |
| Рік появи≠ | 1960 | 1971 |
| Автор методу≠ | Clemens Roothaan | Edward Stern |
| Тип≠ | Computational method | Synchrotron technique |
| Основоположне джерело≠ | Roothaan, C. C. J. (1960). New developments in molecular orbital theory. Reviews of Modern Physics, 32(2), 179-185. link ↗ | Sayers, D. E., Stern, E. A., & Lytle, F. W. (1971). New technique for investigating noncrystalline structures: Fourier analysis of the extended X-ray absorption fine structure. Physical Review Letters, 27(18), 1204-1207. DOI ↗ |
| Інші назви≠ | CI, configuration interaction method, CI calculations | EXAFS spectroscopy, X-ray absorption spectroscopy |
| Пов'язані | 3 | 3 |
| Підсумок≠ | 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. | Extended X-ray Absorption Fine Structure (EXAFS) is a synchrotron-based X-ray spectroscopy technique that measures the local geometric and electronic structure around a specific atom in any material, crystal or amorphous. Discovered by Sayers, Stern, and Lytle in 1971, EXAFS reveals interatomic distances, coordination numbers, and disorder in the atomic environment by analyzing oscillations in the X-ray absorption spectrum above an absorption edge. |
| ScholarGateНабір даних ↗ |
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