论文标题
化学键合的原子性程度：为什么返回到H2分子？
Degree of atomicity in the chemical bonding: Why to return to the H2 molecule?
论文作者
论文摘要
我们借助我们原始的精确对角线化\ textit {ab intio}（eDabi）方法来分析\ ch {h2}分子的两个粒子结合因子。明确地，我们重新定义了许多粒子的共价和离子性因子，这是原子间距离的函数。这些基本特征的不足受到了压力，并引入了\ textit {atomicity}的概念，并对应于许多粒子系统中的本地化的莫特和哈伯德标准。这种额外的特征将原子成分引入了本质上是分子状态，因此消除了标准共价因子的虚假行为，其原子间距离增加，并提供了对化学债券性质的物理重新解释。
We analyze two-particle binding factors for the case of \ch{H2} molecule with the help of our original Exact Diagonalization \textit{Ab Intio} (EDABI) approach. Explicitly, we redefine the many-particle covalency and ionicity factors as a function of interatomic distance. Insufficiency of those basic characteristics is stressed and the concept of \textit{atomicity} is introduced and corresponds to the Mott and Hubbard criteria concerning the localization in many-particle systems. This additional characteristic introduces atomic ingredient into the essentially molecular states and thus eliminates a spurious behavior of the standard covalency factor with the increasing interatomic distance, as well as provides a physical reinterpretation of the chemical bond's nature.
