Angular distribution of photoelectrons in small molecules: A molecular quantum defect calculation

作者：Vega M V^*; Lavin C; Velasco A M

来源：Journal of Chemical Physics, 2012, 136(21): 214308.

DOI：10.1063/1.4725536

The molecular quantum defect orbital (MQDO) method, previously used in the determination of molecular photoionization cross sections, is applied here to calculate the angular distribution of photoelectrons arising from the molecular photoionization. Calculations are performed for the ionization from outer valence orbitals of HF, H2O, NH3, N2O, and H2CO molecules. The results are compared with previous measurements and with theoretical curves found in the literature. Profiles of the angular distribution parameter as a function of photoelectron energy covering a range from the photoionization threshold to 120 eV are presented for the above molecules. The energy dependence of the angular distributions predicted by the MQDO calculations agrees fairly well with predictions from more sophisticated theories and with observed results.

• 出版日期2012-6-7