论文标题
MC-Qtaim的概念和数学基础
The conceptual and mathematical foundations of the MC-QTAIM
论文作者
论文摘要
但是，分子中原子的概念（AIM）是化学结构理论的基石之一，但是与自由原子相反，从未提出过全面的量子机械原理理论。目前，该概念的最令人满意的推论是基于试图从启动波函数（WF）中恢复目标的分区方法。这些方法之一是目标的量子理论（QTAIM），该理论通过将单电子密度详尽地分配到真实空间中的原子盆地中来检索目标。然后将分子特性分为盆地和巴碱间贡献，作为目标特性及其相互作用模式的化身。 QTAIM分区方案的输入是从电子施罗宾格方程（SE）计算的电子WF，该电子WF基本上是将电子作为量子颗粒处理的单组分方程，而将核作为夹子点电荷（CPC）。最近扩展的QTAIM形式称为多组件QTAIM（MC-QTAIM），它消除了此限制，并使AIM分区能够应用于MC量子系统。这是使用MC-WF作为从MC-SE得出的输入来完成的，其中有两种或多种类型的量子粒子。这为某些核，例如由于它们与电子的非绝热耦合，必须将其视为量子颗粒而不是CPC。相同的形式主义允许对外来分子系统进行分区，其中除电子和核外，还有其他基本颗粒（如muons或pocitrons）。 MC-Qtaim分配在此类系统上的应用表明，带正电荷的Muon可能会塑造其自己的原子盆地，即异国目标的一个例子，而正电子可能充当粘结的推动者，即外来键的例子。
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most satisfactory deduction of this concept is based on the partitioning methodologies that are trying to recover AIM from the ab initio wavefunctions (WF). One of these methodologies is the quantum theory of AIM (QTAIM), which retrieves AIM by an exhaustive partitioning of the one-electron density into atomic basins in real space. The molecular properties are then partitioned into the basin and inter-basin contributions as the incarnation of the AIM properties and their interaction modes. The inputs of the QTAIM partitioning scheme are the electronic WF computed from the electronic Schrodinger equation (SE), which is basically a single-component equation treating electrons as quantum particles and the nuclei as clamped point charges (CPC). A recently extended form of the QTAIM, called the multi-component QTAIM (MC-QTAIM), removes this restriction and enables AIM partitioning to be applied to the MC quantum systems. This is done using MC-WF as inputs that are derived from the MC-SE in which there are two or more types of quantum particles. This opens the possibility for the AIM partitioning of molecular systems where certain nuclei, e.g. because of their non-adiabatic coupling to electrons, must be treated as quantum particles instead of CPC. The same formalism allows the partitioning of exotic molecular systems in which there are other elementary particles like muons or positrons, in addition to electrons and nuclei. The application of the MC-QTAIM partitioning to such systems reveals that the positively charged muon may shape its own atomic basin, i.e. an example of exotic AIM, while positron may act as an agent of bonding, i.e. an example of exotic bonds.
