Research data for Vibronic Effects on the Quantum Tunnelling of Magnetisation in Single-Molecule Magnets

This dataset is for the paper "Vibronic Effects on the Quantum Tunnelling of Magnetisation in Single-Molecule Magnets". It contains the computational inputs/outputs for the [Dy(Cpttt)2]+ cation embedded in two different balls of dichloromethane. The outputs give the optimised structure and vibrational modes (calculated with DFT), the electronic structure (calculated with CASSCF-SO), and the spin-phonon coupling. These data, along with the theoretical vibronic model described in the paper, allow us to show the vibronic contribution to quantum tunnelling of the magnetisation (QTM). We find that the overall effect is to increase QTM rates, however that some vibrational modes can in fact suppress QTM.

本数据集对应论文《单分子磁体中磁化量子隧穿的振电子效应》。数据集包含嵌入两种不同二氯甲烷溶剂球中的[Dy(Cpttt)2]+阳离子的计算输入与输出文件。其中输出文件涵盖：通过密度泛函理论（DFT）计算得到的优化结构与振动模式、基于完全活化空间自洽场-自旋轨道耦合（CASSCF-SO）方法计算得到的电子结构，以及自旋-声子耦合参数。结合论文中阐述的振电子理论模型，本数据集可用于阐释振电子效应对磁化量子隧穿(QTM)的贡献。研究发现，整体而言振电子效应会提升磁化量子隧穿速率，但部分振动模式反而会抑制磁化量子隧穿过程。