Improved ab initio calculations of amplitude and phase functions for extended x-ray absorption fine structure spectroscopy

Journal Article · Wed Jun 08 04:00:00 EDT 1988 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00220a008· OSTI ID:7003571

McKale, A G; Veal, B W; Paulikas, A P; Chan, S K; Knapp, G S

Extended X-ray absorption fine structure (EXAFS) backscattering amplitude and phase functions have been calculated from first principles for K and L edges for nearly every element in the periodic table by using a full curved wave formalism. These functions are tabulated for approximately half of the elements from boron through californium. The functions are calculated for the range 2 less than or equal to k less than or equal to 20 A/sup -1/, thus extending the range of currently available calculations to both higher and lower k. The range of elements has also been extended to include the actinide series. Because a curved wave formalism has been used for these calculations, the functions for L/sub III/ absorption edges are different from those of K (or more generally, s-shell) absorption edges. Variations of the functions for K and L/sub III/ absorption are illustrated. These ab initio calculations can be used in EXAFS data analysis to provide structural (interatomic distances) and chemical (type of neighboring atoms, Debye Waller factor) information with improved accuracy.

• Research Organization: Argonne National Lab., IL (USA)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 7003571
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 110:12; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ABSORPTION SPECTROSCOPY
BACKSCATTERING
DATA
ELECTROMAGNETIC RADIATION
ELECTRONIC STRUCTURE
FINE STRUCTURE
INFORMATION
IONIZING RADIATIONS
MATHEMATICAL MODELS
NUMERICAL DATA
RADIATIONS
SCATTERING
SPECTROSCOPY
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA
X RADIATION