多轨道分子化合物（TTM-TTP）I_3：有效模型和碎片分解
Multi-Orbital Molecular Compound (TTM-TTP)I_3: Effective Model and Fragment Decomposition
摘要：
用多组态从头计算方法研究了具有特殊分子内电荷有序性的分子化合物（TTM-TTP）I_3的电子结构。首先，我们推导出一个有效的Hubbard型模型的基础上的分子轨道（MO）的TTM-TTP，我们建立了一个双轨道的哈密顿量附近的费米能和确定其完整的参数：转移积分，库仑和交换相互作用。由这些转移积分得到的紧束缚能带结构与基于密度泛函理论的直接能带计算结果一致。然后，通过将前沿MO分解为两个部分，即，碎片，我们发现堆叠的TTM-TTP分子可以描述由两个腿梯子模型，而碎片间的库仑能量缩放到其距离的倒数。这一结果表明，我们早先提出的碎片图[M.- L. Bonnet等人：J.Chem.Phys.132（2010）214705]成功地描述了该化合物的低能性质。
英文摘要：
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model based on the molecular orbitals (MOs) of TTM-TTP; we set up a two-orbital Hamiltonian for the two MOs near the Fermi energy and determine its full parameters: the transfer integrals, the Coulomb and exchange interactions. The tight-binding band structure obtained from these transfer integrals is consistent with the result of the direct band calculation based on density functional theory. Then, by decomposing the frontier MOs into two parts, i.e., fragments, we find that the stacked TTM-TTP molecules can be described by a two-leg ladder model, while the inter-fragment Coulomb energies are scaled to the inverse of their distances. This result indicates that the fragment picture that we proposed earlier [M.-L. Bonnet et al.: J. Chem. Phys. 132 (2010) 214705] successfully describes the low-energy properties of this compound.
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