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 V-xc parametrizations employed have been suggested from the analysis of the intensity plots for the (D) over tilde (2)A(1) 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. (c) 2006 American Institute of Physics.
Photoionization cross section and angular distribution calculations of carbon tetrafluoride
Stener M;
2006
Abstract
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 V-xc parametrizations employed have been suggested from the analysis of the intensity plots for the (D) over tilde (2)A(1) 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. (c) 2006 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
