论文标题
为一些简单的示例分子重新审视许多粒子的共价，离子和原子性
Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules
论文作者
论文摘要
我们借助我们的原始精确对角线AB Intio（EDABI）方法来分析H2，Lih和Heh+分子/离子的两个粒子结合因子。在第二个量化方案中严格考虑了相互关系，以限制重新归一化的单粒子波函数，即其大小以相关状态重新调整。这使我们能够根据微观单粒子和相互作用参数以自然和直观的方式确定许多粒子的共价和离子性因素，这也在我们的方法中确定。我们讨论了这些基本特征的局限性，并介绍了原子能的概念，与莫特和哈伯德标准相对应有关许多粒子系统中的定位阈值。该添加物将原子成分引入电子状态，从而消除了随着原子间距离的增加的共价行为，并提供了对键合的更完整的物理解释。
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second quantization scheme for restricted basis of renormalized single-particle wave functions, i.e., with their size readjusted in the correlated state. This allows us to determine the many-particle covalency and ionicity factors in a natural and intuitive manner in terms of the microscopic single-particle and interaction parameters, also determined within our method. We discuss the limitations of those basic characteristics and introduce the concept of atomicity, corresponding to the Mott and Hubbard criterion concerning localization threshold in many-particle systems. This addition introduces an atomic ingredient into the electron states and thus removes a spurious behavior of covalency with the increasing interatomic distance, as well as provides a more complete physical interpretation of bonding.
