自旋交叉的分子动力学：[Fe（PM-BIA）2（NCS）2]的（P，T）phase diagram
Molecular Dynamics of Spin Crossover: the (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
摘要：
结合密度泛函理论和经典分子动力学方法，得到了[Fe（PM-BIA）2（NCS）2]配合物的自旋交叉性质和不同相的存在区域.从分子DFT计算推导出的势能面表示在莫尔斯形式的Fe-N相互作用，它们允许产生红外和拉曼频率。这些Fe-N势插入在一个经典的力场导致从MD计算的正交结构的高自旋和低自旋配置的相对能量。MD研究还允许通过显示在其两个自旋状态下的单斜多晶型物并产生两个三相点来评估实验（P，T）相图。
英文摘要：
The spin crossover properties and the domains of existence of the different phases for the [Fe(PM-BIA)2(NCS)2] complex are obtained from combining DFT and classical molecular dynamics (MD). The potential energy surfaces expressed in the Morse form for Fe-N interactions are deduced from molecular DFT calculations and they allow producing Infra Red and Raman frequencies. These Fe-N potentials inserted in a classical force field lead from MD calculations to the relative energies of the high spin and low spin configurations of the orthorhombic structure. The MD investigations have also allowed assessing the experimental (P, T) phase diagram by showing the monoclinic polymorph in its two spin- states, and generating two triple points.
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