Research data for Bridging Dysprosocenium paper

This work focusses on hypothetical molecules for which we have calculated phonon modes in the condensed phase and subsequently the spin-phonon coupling and magnetic relaxation data. They allow us to show the effect that bridging cyclopentadienyl rings in dysprosocenium cations has on the phonon structure and magnetisation dynamics.This dataset contains:the optimised gas-phase geometries of three proposed bridged dysprosocenium molecules, along with the already known "non-bridged" parent moleculeoptimised geometries of these molecules embedded in a frozen periodic matrix of dichloromethane and the associated vibrational modesequilibrium electronic structure resultsspin-phonon coupling calculationsmagnetic relaxation data

本研究聚焦于假设性分子的研究，针对其在凝聚态下计算的声子模式以及随后的自旋-声子耦合和磁弛豫数据进行探讨。这些数据使得我们得以展现连接双环戊二烯基环在铼酸铀离子中的桥梁结构对声子结构和磁化动力学的影响。本数据集包含：三种提议的连接铼酸铀分子的优化气相几何结构，以及已知的“非连接”母分子的优化几何结构；这些分子嵌入在二氯甲烷的冻结周期性矩阵中的优化几何结构和相关的振动模式；平衡电子结构结果；自旋-声子耦合计算；磁弛豫数据。