多分子轨道体系（TTM-TTP）I_3中的分子内电荷有序
Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3
摘要：
从（TTM-TTP）I_3分子基材料的结构出发，采用从头计算（CASSCF/CASPT 2）方法研究了前线分子轨道的特征。结果表明，单占据和次高占据分子轨道彼此接近，即，该化合物应被视为双轨道系统。通过将[TTM-TTP]分子实际上分成三个片段，构建了一个有效的模型来合理化这幅图的起源。为了研究低温对称性破缺的实验观察到的晶体中，在一对[TTM-TTP]分子的电子分布进行了分析，从CASPT 2计算。我们的检查支持并解释了推测的分子内电荷有序，这可能会引起低能磁性能。
英文摘要：
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly-occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
