Ab initio methods for L-edge x-ray absorption spectroscopy
نویسندگان
چکیده
منابع مشابه
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds t...
متن کاملX-ray Absorption Spectroscopy Systematics at the Tungsten L-Edge
A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, was interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W(0)(PMe3)6], [W(II)Cl2(PMePh2)4], [W(III)Cl2(dppe)2][PF6] (dppe = 1,2-bis(diphenylphosphino)ethane),...
متن کاملLocal versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations
absorption spectroscopy and ab initio calculations Rafael Sarmiento-Pérez, Silvana Botti, a) Claudia S. Schnohr, b) Iver Lauermann, Angel Rubio, 5 and Benjamin Johnson c) Institut Lumière Matière and ETSF, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, German...
متن کاملX-ray Absorption Spectroscopy
X-ray absorptioń spectroscopy, today widely used as a tool for structural investigations, is described. Theoretically it is shown that above an absorption edge the absorption coefficient is well approximated by a sum of terms, each one describing a particular path followed by the photoelectron outgoing from the atom. Such geometrical feature allows to use X-ray absorption spectroscopy for struc...
متن کاملX-ray Absorption Spectroscopy
1.59.1 PHYSICS OF X-RAY ABSORPTION 1 1.59.1.1 X-ray Absorption Edges 2 1.59.1.2 X-ray Fluorescence 3 1.59.1.3 Measurement of X-ray Absorption Spectra 3 1.59.2 EXTENDED X-RAY ABSORPTION FINE STRUCTURE 6 1.59.2.1 Theoretical Description of EXAFS Spectra 6 1.59.2.1.1 Single scattering 6 1.59.2.1.2 Multiple scattering 8 1.59.2.1.3 Other corrections to the EXAFS equation 9 1.59.2.2 Programs for Calc...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Reviews
سال: 2020
ISSN: 2688-4070
DOI: 10.1063/5.0029725