局域能：局域电负性和局域硬度的基础
Local energy: a basis for local electronegativity and local hardness
摘要：
通过化学势对电子密度的导数定义局部硬度概念来建立局部化学硬度测量的传统方法已被发现具有有限的化学适用性，并且已被证明在原则上是不可行的方法。在这里，我们提出了一种新的方法，通过一个独特的本地能源的概念。这种局部能量是从薛定谔量子力学的哈密顿-雅可比结构中产生的。然后，它导致了局部化学势的概念，即局部电负性的负值，以及局部硬度，正如化学势和硬度是从能量中获得的，即通过相对于电子数的微分。新出现的局部硬度增加了修正最近提出的局部硬度的表达，已被发现是一个很好的局部测量硬度的一系列原子和分子系统。这些修正对于具有大量电子的分子变得相关。它进一步指出，定义的本地软，产生它作为福井函数倍的软是不完善的，解释最近的观察失败的本地软的概念作为一个适当的本地反应性指数硬系统。
英文摘要：
The traditional approach to establishing a local measure of chemical hardness, by defining a local hardness concept through the derivative of the chemical potential with respect to the electron density, has been found to have limited chemical applicability, and has proved to be an unfeasible approach in principle. Here, we propose a new approach via a unique local energy concept. This local energy is shown to emerge from the Hamilton-Jacobi kind of construction of Schrodinger's quantum mechanics. It then leads to the concepts of a local chemical potential, i.e. negative of local electronegativity, and a local hardness just as the chemical potential and hardness are obtained from the energy, namely via differentiations with respect to the number of electrons. The emerging local hardness adds corrections to a recently proposed local hardness expression that has been found to be a good local measure of hardness for a series of atomic and molecular systems. These corrections become relevant for molecules with a large number of electrons. It is pointed out further that the definition of local softness that yields it as the Fukui function times the softness is not well-established, explaining recent observations of failure of this local softness concept as a proper local reactivity index for hard systems.
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