DOI: 10.1063/5.0178052 ISSN: 0021-9606
Δ-based composite models for calculating x-ray absorption and emission energies
Abdulrahman Y. Zamani, Hrant P. Hratchian- Physical and Theoretical Chemistry
- General Physics and Astronomy
A practical ab initio composite method for modeling x-ray absorption and non-resonant x-ray emission is presented. Vertical K-edge excitation and emission energies are obtained from core-electron binding energies calculated with spin-projected ΔHF/ΔMP and outer-core ionization potentials/electron affinities calculated with electron propagator theory. An assessment of the combined methodologies against experiment is performed for a set of small molecules containing second-row elements.