We report on an experimental and theoretical study of strong-field laser ionization of CF₃Br followed by resonant x-ray absorption at the Br K-edge. Distinct 1s → 4p, 5p Rydberg transitions of Br ^q+ (q = 1–4) atomic ions are observed and identified with Hartree–Fock–Slater and relativistic configuration interaction calculations. Time-dependent density functional theory and ab initio molecular dynamics calculations were performed to simulate the dissociative ionization process and the molecular orbitals for the q = 1–4 charge states. Measurements were made with both parallel and perpendicular linear polarizations of the laser and x-rays, but dichroism was not observed, indicating negligible alignment by the laser ionization process. This result is explained by calculations on atomic Br and the molecular simulation.

我们报告了对CF ₃ Br的强磁场激光电离，然后在Br K边缘进行共振X射线吸收的实验和理论研究。通过Hartree-Fock-Slater和相对论构型相互作用计算，观察到并识别了Br ^{q +}（q = 1-4）原子离子的1s→4p，5p Rydberg跃迁。进行了时变密度泛函理论和从头算分子动力学计算，以模拟q的解离电离过程和分子轨道 = 1-4个充电状态。使用激光和X射线的平行和垂直线性偏振进行测量，但未观察到二色性，表明激光电离过程的对准可忽略不计。通过原子Br的计算和分子模拟来解释该结果。