Photoionization cross section and angular distribution calculations of carbon tetrafluoride.

Correlation in the photoionization dynamics of carbon tetrafluoride is studied in the framework of the time-dependent density-functional theory (TDDFT) approach by employing a multicentric basis set expansion of the scattering wave function linear combination of atomic orbitals (LCAO) TDDFT. Results obtained with the statistical average of orbital potentials and LB94 exchange-correlation (xc) potentials are compared with photoabsorption, photoionization, and electron-scattering experiments as well as with past theoretical calculations. Inadequacies in both the Vxc parametrizations employed have been suggested from the analysis of the intensity plots for the D 2A1 ionization. The formation of resonant scattering states in selected continuum channels has been studied through the analysis of the dipole-prepared scattering wave function; our findings are then compared with results of electron-scattering calculations. Overall, the LCAO-TDDFT results highlight the effectiveness of the approach for the calculation of the unbound spectrum of fairly large molecules. [ABSTRACT FROM AUTHOR]