Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, E-47005 Valladolid, Spain.
J Chem Phys. 2012 Jun 7;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, H(2)O, NH(3), N(2)O, and H(2)CO 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.
分子量子亏损轨道（MQDO）方法先前用于确定分子光致电离截面，现应用于计算分子光致电离产生的光电子的角分布。计算针对 HF、H2O、NH3、N2O 和 H2CO 分子的外层价轨道的光致电离进行。结果与先前的测量结果以及文献中找到的理论曲线进行了比较。给出了上述分子的光电子能量从光致电离阈值到 120 eV 范围内的角分布参数的轮廓。MQDO 计算预测的角分布的能量依赖性与更复杂的理论预测和观察结果相当吻合。
