Suzuki Yoshi-Ichi, Suzuki Toshinori
Chemical Dynamics Laboratory, RIKEN, Wako 351-0198, Japan.
J Phys Chem A. 2008 Jan 24;112(3):402-11. doi: 10.1021/jp077064h. Epub 2008 Jan 3.
Photoelectron angular distributions are calculated for the valence shell ionization of heteroaromatic molecules of pyridine, pyrazine, pyrimidine, pyrrole, and furan by the continuum multiple scattering Xalpha method. The asymmetry parameters exhibit strong energy dependences in ionization from pi orbitals but are almost invariant in ionization from sigma orbitals, in good agreement with experimental results. The asymmetry parameters in ionization from nonbonding orbitals appear generally higher than those in ionization from bonding orbitals. These features are interpreted in terms of the Coulomb phase and photoelectron angular distribution in the molecular frame.
采用连续多重散射Xα方法计算了吡啶、吡嗪、嘧啶、吡咯和呋喃等杂环芳烃分子价壳层电离的光电子角分布。不对称参数在π轨道电离中表现出强烈的能量依赖性，但在σ轨道电离中几乎不变，这与实验结果吻合良好。非键轨道电离中的不对称参数通常高于键轨道电离中的不对称参数。这些特征根据分子框架中的库仑相和光电子角分布进行了解释。
