Recoil frame photoelectron angular distributions (RFPADs) of BF3 molecules are presented over the energy region of the shape resonance in the F 1s continuum. Time-dependent density functional theory calculations are also given to understand the shape resonance dynamics. The RFPADs have been compared with the theoretical calculations. It is found that the RFPADs calculated by the localized core-hole model are in better agreement with the experimental, compared with those by the delocalized core hole. Dipole matrix elements and dipole prepared continuum wavefunctions show that the shape resonance in the F 1s ionization continuum of BF3 is induced by p-partial waves as previously reported by Swanson et al. [J. Chem. Phys. 75, 619 (1981)]. However, due to the couplings with the other partial waves the feature characteristic of the p-partial waves has not been observed in the RFPADs. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3687006]
Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum
Stener M;Decleva P;
2012
Abstract
Recoil frame photoelectron angular distributions (RFPADs) of BF3 molecules are presented over the energy region of the shape resonance in the F 1s continuum. Time-dependent density functional theory calculations are also given to understand the shape resonance dynamics. The RFPADs have been compared with the theoretical calculations. It is found that the RFPADs calculated by the localized core-hole model are in better agreement with the experimental, compared with those by the delocalized core hole. Dipole matrix elements and dipole prepared continuum wavefunctions show that the shape resonance in the F 1s ionization continuum of BF3 is induced by p-partial waves as previously reported by Swanson et al. [J. Chem. Phys. 75, 619 (1981)]. However, due to the couplings with the other partial waves the feature characteristic of the p-partial waves has not been observed in the RFPADs. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3687006]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
