Data for "Electron-nuclear energy sharing in attosecond photoionization of the dissociative hydrogen molecular ion"

We systematically investigate the attosecond joint energy spectra (JESs) of the dissociative wave packet of hydrogen molecular ion by numerically solving the time-dependent Schrödinger equation (TDSE). The dissociative wave packet, ionized by a single attosecond extreme-ultraviolet pulse with a variable time delay, produces time-resolved JESs that exhibit splitting and distorted structures, encoding rich information on ultrafast molecular dynamics. Interestingly, variations in the slopes of the energy-sharing lines in the JESs are observed, in contrast to the ground-state scenario where the slope is -1. The origin of the slope variations is well explained by an analytical model combined with the Wentzel–Kramers–Brillouin (WKB) approximation, and is attributed to the dispersion relation of the dissociative nuclear wave packet. Based on these findings, we propose a novel method for imaging the molecular potential energy curves, which remains robust even when the JESs are distorted by two-center interference.

本研究通过数值求解含时薛定谔方程（time-dependent Schrödinger equation, TDSE），系统探究了氢分子离子解离波包的阿秒联合能谱（joint energy spectra, JESs）。该解离波包经一束可变时间延迟的阿秒极紫外脉冲电离后，会产生具备分裂与畸变结构的时间分辨联合能谱，其中编码了丰富的超快分子动力学信息。值得注意的是，研究观测到联合能谱中能量分配线的斜率存在变化，这与基态情形下斜率恒为-1的规律形成鲜明反差。斜率变化的成因可通过结合温策尔-克拉默斯-布里渊（Wentzel–Kramers–Brillouin, WKB）近似的解析模型得到合理解释，其本质源于解离核波包的色散关系。基于上述研究发现，我们提出了一种用于分子势能曲线成像的全新方法，该方法即使在联合能谱因双中心干涉发生畸变时仍具备鲁棒性。