论文标题
不确定性对分子构建基块的影响
The effect of uncertainty on building blocks in molecules
论文作者
论文摘要
在高度相关的波函数中计算了在空间柔性域中找到所选电子数量的概率。量子力学可以为这些区域中电子的化学排列产生更高的概率。但是，具有给定排列的可能性，例如，与化学公式（键或原子）相对应的可能性很低，尽管通常是最大的。像价键理论一样，考虑电子的替代分布也很有用。电子不仅应在原子之间，而且还应考虑其他类型的区域之间的交换，例如归因于孤对的区域。具有足够灵活的定义以允许用户找到他认为最相关的参考表示形式是有用的。我们暂时建议一个工具（有效的当事人）来帮助一个人做出选择。
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in these regions. However, the probability to have a given arrangement, e.g., that corresponding to chemical formulas (bonds or atoms), is low although being often maximal. Like in valence bond theory, it is useful to consider alternative distributions of the electrons. Exchanges of electrons should be considered not only between atoms, but also between other types of regions, like those attributed to lone pairs. It is useful to have definitions flexible enough to allow the user to find the reference representations he considers most relevant. We tentatively suggest a tool (the effective number of parties) to help one make the choice.
