Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
RIKEN SPring-8 Center, Kouto 1-1-1, Sayo, Hyogo 679-5148, Japan.
J Chem Phys. 2019 Sep 14;151(10):104302. doi: 10.1063/1.5115801.
Carbon 1s photoelectron angular distributions of an iodomethane molecule were measured relative to the recoil-frame determined by the momentum correlation between I and CH at photoelectron energies of 3, 6.1, and 12 eV. The energy dependent behavior of the recoil-frame photoelectron angular distributions is reproduced reasonably well by the time-dependent density functional theory with B-spline methods. We discuss potential applications of the fully differential photoelectron angular distribution measurements in the molecular frame to three-dimensional molecular structural determinations identifying the directions and lengths of the bonds.
相对 I 和 CH 之间动量关联确定的反冲坐标系，我们测量了碘甲烷分子的 C 1s 光电子角分布，光电子能量为 3、6.1 和 12 eV。通过 B 样条方法的含时密度泛函理论，合理地再现了反冲坐标系光电子角分布的能量相关行为。我们讨论了在分子坐标系中全微分光电子角分布测量在三维分子结构确定中的潜在应用，确定了键的方向和长度。
