Ab-Initio Method for X-Ray Absorption Spectra Simulation of Hydride Molecular Ions

摘要

Soft X-ray absorption spectra of molecular ions are important data for the modeling and understanding of laboratory and astrophysical plasma. In this work, we present an ab-initio method, based on the Configuration Interaction (CI) approach, for the calculations of energy positions and oscillator strengths of X-ray absorption spectra. Furthermore, we investigate the effects of the choice of the nature and number of spin-orbitals used in the CI expansion on the spectra. The method is applied on three hydride molecular ions, namely CH~+, OH~+ and SiH~+. However, the approach proposed here is general and may thus be applied to any kind of molecular ions.