Interpretation of the Experimental Electron Momentum Spectra of 5e_1/2 and 5e_3/2 Orbitals of CF₃I with Relativistic Calculations

With our newly developed method, we calculate the spin-orbit splitting states 5e_1/2 and 5e_3/2 of the CF₃I molecule incorporating the relativistic effects. Our theoretical results agree excellently with the recent experimental observations. The present study shows that relativistic effects can evidently change the electron momentum distributions of molecular orbitals when a medium Z element is included, such as iodine.