TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation

نویسندگان

چکیده

Truncation of orbital subspaces in TD-DFT yields an accurate description RIXS spectra for soft X-ray K-edges.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Anisotropy of Resonant Inelastic X-Ray Scattering at the K Edge of Si: Theoretical Analysis

We investigate theoretically the resonant inelastic x-ray scattering (RIXS) at the K edge of Si with systematically varying transfered-momenta, incident-photon energy and incidentphoton polarization. We confirm theoretically the anisotropy of a RIXS and provide a quantitative explanation of a experiment on RIXS at the K edge of Si (Y. Ma et al., Phys. Rev. Lett. 74, 478 (1995)). We clarify the ...

متن کامل

Resonant inelastic x-ray scattering of methyl chloride at the chlorine K edge.

We present a combined experimental and theoretical study of isolated CH(3)Cl molecules using resonant inelastic x-ray scattering (RIXS). The high-resolution spectra allow extraction of information about nuclear dynamics in the core-excited molecule. Polarization-resolved RIXS spectra exhibit linear dichroism in the spin-orbit intensities, a result interpreted as due to chemical environment and ...

متن کامل

Probing single magnon excitations in Sr₂IrO₄ using O K-edge resonant inelastic x-ray scattering.

Resonant inelastic x-ray scattering (RIXS) at the L-edge of transition metal elements is now commonly used to probe single magnon excitations. Here we show that single magnon excitations can also be measured with RIXS at the K-edge of the surrounding ligand atoms when the center heavy metal elements have strong spin-orbit coupling. This is demonstrated with oxygen K-edge RIXS experiments on the...

متن کامل

ذخیره 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: Physical Chemistry Chemical Physics

سال: 2021

ISSN: ['1463-9076', '1463-9084']

DOI: https://doi.org/10.1039/d0cp04726k