Methoden vergleichen

	Konfigurationswechselwirkung	EXAFS
Fachgebiet	Spektroskopie	Spektroskopie
Familie	Process / pipeline	Process / pipeline
Entstehungsjahr	1960	1971
Urheber	Clemens Roothaan	Edward Stern
Typ	Computational method	Synchrotron technique
Wegweisende Quelle	Roothaan, C. C. J. (1960). New developments in molecular orbital theory. Reviews of Modern Physics, 32(2), 179-185.	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.
Aliasnamen	CI, configuration interaction method, CI calculations	EXAFS spectroscopy, X-ray absorption spectroscopy
Verwandt	3	3
Zusammenfassung	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.