The R-matrix method has been used for theoretical calculation of electron collision with atoms and molecules for long years. The method was also formulated to treat photoionization process, however, its application has been mostly limited to photoionization of atoms. In this work, we implement the R-matrix method to treat molecular photoionization problem based on the UK R-matrix codes. This method can be used for diatomic as well as polyatomic molecules, with multi-configurational description for electronic states of both target neutral molecule and product molecular ion. Test calculations were performed for valence electron photoionization of nitrogen (N2) as well as nitric oxide (NO) molecules. Calculated photoionization cross sections and asymmetry parameters agree reasonably well with the available experimental results, suggesting usefulness of the method for molecular photoionization.
Interference between multiple photoionization pathways in chiral molecules: Converging continuum results in Gaussian bases
J. R. Macdonald Laboratory, Department of Physics, Kansas State University（堪萨斯州立大学物理系J.R.麦克唐纳实验室）；Freie Universität Berlin, Fachbereich Physik & Dahlem Center for Complex Quantum Systems（柏林自由大学物理系与达勒姆复杂量子系统中心）
Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization
光电子圆二色性是指光电子角分布相对于圆偏振光的传播轴的前/后不对称性。最近在随机取向的樟脑和小茴香酮分子的飞秒多光子光电离实验中证实了这一点[C。Lux等人，Angew. Chem.Int.Ed.51，5001（2012）;C. S. Lehmann等人，J. Chem.Phys.139，234307（2013）]。建立了一个理论框架，将这一过程描述为（2+1）共振增强多光子电离，它包括随机取向分子的双光子光选择和光选择分子的连续单光子电离。它结合了光-物质相互作用的微扰理论与从头计算的双光子吸收和单中心扩展的光电子波函数的氢连续函数。验证了该模型正确地再现了在旋向和轻螺旋度交换下预期的基本对称行为。当它应用到茴香酮和樟脑，半定量协议与实验数据被发现，其中一个足够的d波字符的电子激发中间态是至关重要的。
Spin-current correlations in photoionization of chiral molecules
Max-Born-Institut（马克斯·伯恩研究所）；Humboldt University zu Berlin（柏林洪堡大学）；Technion - Israel Institute of Technology（以色列理工学院）；Imperial College London（伦敦帝国理工学院）；Freie Universität Berlin（柏林自由大学）；Technische Universität Berlin（柏林工业大学）
Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
Shanghai Jiao Tong University（上海交通大学）；RIKEN Center for Interdisciplinary Theoretical and Mathematical Sciences (iTHEMS)（理化学研究所交叉理论数学科学中心（iTHEMS））；RIKEN Center for Computational Science (R-CCS)（理化学研究所计算科学中心（R-CCS））；The University of Tokyo（东京大学）
Fine- and hyperfine-structure effects in molecular photoionization: II. Resonance-enhanced multiphoton ionization and hyperfine-selective generation of molecular cations
Two-colour coherent control of nuclear and electron dynamics in photoionization of molecular hydrogen with FEL pulses
Université Paris-Saclay（巴黎萨克雷大学）；Dipartimento di Fisica, Politecnico di Milano（米兰理工大学物理系）；Universidad Autónoma de Madrid (UAM)（马德里自治大学）；Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nano)（马德里高级纳米科学研究所）；European XFEL（欧洲X射线自由电子激光设施）；Elettra-Sincrotrone Trieste（的里雅斯特 Elettra 同步加速器）；Institute for Photonics and Nanotechnologies, IFN-CNR（光子与纳米技术研究所）；Charles University（查理大学）；Université Lille（里尔大学）；Condensed Matter Physics Center (IFIMAC)（凝聚态物理中心）
Entanglement and photoelectron holography in dissociative photoionization: molecular quantum eraser
Friedrich Schiller University（弗里德里希·席勒大学）；Institute for Optics and Quantum Electronics, Friedrich Schiller University（弗里德里希·席勒大学光学与量子电子学研究所）；Leibniz University Hannover（汉诺威莱布尼茨大学）；Institute of Theoretical Physics, Leibniz University Hannover（汉诺威莱布尼茨大学理论物理研究所）；Institute of Condensed Matter Theory and Optics, Friedrich Schiller University（弗里德里希·席勒大学凝聚态理论与光学研究所）；University of Sarajevo, Faculty of Science（萨拉热窝大学理学院）；Academy of Sciences and Arts of Bosnia and Herzegovina（波斯尼亚和黑塞哥维那科学与艺术学院）；Helmholtz Institute Jena（耶拿赫尔姆霍兹研究所）
