论文标题
空间域中的电子数量是多少？
What is the number of electrons in a spatial domain?
论文作者
论文摘要
我们喜欢将许多电子归因于空间域（原子，键，...）。但是，通常，空间域中的电子数量并不是一个鲜明的数字。因此，我们研究了给定空间结构域中任何数量的电子（在系统中的0到系统总数之间）的概率。我们表明，通过选择一个最大化所选概率（或接近它）的域，就可以获得更高的化学相关区域的概率。 具有给定的电子排列的概率，例如，将许多电子归因于原子壳可能是低的。即使选择空间域以最大化所选概率，它也是如此，即在“最佳”情况下。换句话说，空间区域的电子数量显着波动。 选择我们感兴趣的电子数量的自由度表明，“化学”问题并不总是有充分的。我们将其显示为krf2分子的例子。
We like to attribute a number of electrons to spatial domains (atoms, bonds, ...). However, as a rule, the number of electrons in a spatial domain is not a sharp number. We thus study probabilities for having any number of electrons (between 0 and the total number of electrons in the system) in a given spatial domain. We show that by choosing a domain that maximizes a chosen probability (or is close to it), one obtains higher probabilities for chemically relevant regions. The probability to have a given electronic arrangement, - for example, by attributing a number of electrons to an atomic shell - can be low. It remains so even in the "best" case, i.e, if the spatial domain is chosen to maximize the chosen probability. In other words, the number of electrons in a spatial region significantly fluctuates. The freedom of choosing the number of electrons we are interested in shows that a "chemical" question is not always well-posed. We show it using as an example the KrF2 molecule.
