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首页> 外文期刊>The Journal of Chemical Physics >Optimizing the hyperpolarizability tensor using external electromagnetic fields and nuclear placement
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Optimizing the hyperpolarizability tensor using external electromagnetic fields and nuclear placement

机译：使用外部电磁场和核位置优化超极化张量

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摘要

We investigate the effects of an external electric and magnetic field on the first hyperpolarizabilitytensor of a quantum system, such as a molecule or nanoparticle, whose nonlinear response is wellbelow the fundamental limit. We find that the intrinsic hyperpolarizability is optimized when theapplied electric and magnetic fields are comparable to the internal molecular fields. Indeed, thenonlinear response is just as large for an electron in the presence of the external field without thenuclei as it is for an electron bound to a molecule and in the presence of the applied field. We findthat all combinations of fields and molecular structures that optimize the largest diagonal componentof the intrinsic hyperpolarizability share the same universal properties: The three-level ansatz isobeyed, the normalized transition moment to the dominant state is about 0.76, the ratio of the twodominant excited state energies is about 0.48, the electron density tends toward beingone-dimensional, and the intrinsic hyperpolarizability is less than 0.71. Thus, strategies foroptimizing the hyperpolarizability should focus on ways to achieve these universal properties. Onthe other hand, when β_(xxy)is optimized, the three level ansatz appears to hold for a pair of degeneratestates. In this case, the energy ratio between the pairs of degenerate states is 0.42 and the normalizedtransition moment to the pair of dominant states is 0.87. Most importantly, the intrinsichyperpolarizability is 0.9, the largest ever calculated for a system described by a potential energyfunction
机译：我们研究了外部电场和磁场对量子系统（例如分子或纳米粒子）的第一个超极化率张量的影响，其非线性响应远低于基本极限。我们发现，当施加的电场和磁场与内部分子场相当时，固有的超极化性得以优化。实际上，在没有原子核的外场存在下，电子的非线性响应与在分子上结合的电子以及在外加电场下的非线性响应一样大。我们发现，优化本征超极化性的最大对角线分量的所有场和分子结构组合都具有相同的通用特性：服从三能级ansatz，归一化跃迁到主导态的跃迁约为0.76，两个主导态的比率能量约为0.48，电子密度趋于一维，固有的超极化率小于0.71。因此，优化超极化性的策略应集中在实现这些通用特性的方法上。另一方面，当优化β_（xxy）时，三级ansatz对于一对简并态似乎成立。在这种情况下，简并状态对之间的能量比为0.42，归一化状态对主要状态对的跃迁矩为0.87。最重要的是，本征超极化率为0.9，这是用势能函数描述的系统所计算出的最大值

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