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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Koopmans' theorem for large molecular systems within density functional theory
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Koopmans' theorem for large molecular systems within density functional theory

机译：密度泛函理论中大分子系统的Koopmans定理

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摘要

It is shown that in density functional theory (DFT), Koopmans' theorem for a large molecular system can be stated as follows: The ionization energy of the system equals the negative of the highest occupied molecular orbital (HOMO) energy plus the Coulomb electrostatic energy of removing an electron from the system, or equivalently, the ionization energy of an N-electron system is the negative of the arithmetic average of the HOMO energy of this system and the lowest unoccupied molecular orbital (LUMO) energy of the (N-1)-electron system. Relations between this DFT Koopmans' theorem and its existing counterparts in the literature are discussed. Some of the previous results are generalized and some are simplified. DFT calculation results of a fullerene molecule, a finite single-walled carbon nanotube and a finite boron nitride nanotube are presented, indicating that this Koopmans' theorem approximately holds, even if the orbital relaxation is taken into consideration.
机译：结果表明，在密度泛函理论（DFT）中，大分子系统的Koopmans定理可以表示如下：系统的电离能等于最高占据分子轨道（HOMO）能量加库仑静电能的负值从系统中去除电子的能量，或等效地，N电子系统的电离能是该系统HOMO能量的算术平均值与（N-1的最低未占据分子轨道（LUMO）能量的负值） ）-电子系统。讨论了该DFT Koopmans定理与其现有文献中的对应关系。先前的一些结果是广义的，而某些则是简化的。提出了富勒烯分子，有限单壁碳纳米管和有限氮化硼纳米管的DFT计算结果，表明即使考虑了轨道弛豫，该Koopmans定理也近似成立。

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