MC-QTAIM的概念与数学基础
The conceptual and mathematical foundations of the MC-QTAIM
AI总结：
本文阐述了MC-QTAIM的理论基础，通过引入多分量薛定谔方程和波函数，将AIM划分扩展至包含量子化原子核及μ子、正电子等粒子的奇异分子系统。
摘要：
分子中的原子（AIM）概念是化学结构理论的基石之一，然而与自由原子不同，目前尚未提出一个全面的AIM量子力学理论。目前对该概念最令人满意的推导基于划分方法，这些方法试图从从头算波函数（WF）中恢复AIM。其中一种方法是AIM的量子理论（QTAIM），它通过在实空间中将单电子密度详尽地划分为原子盆地来检索AIM。随后，分子性质被划分为盆地内和盆地间贡献，分别作为AIM性质及其相互作用模式的体现。QTAIM划分方案的输入是由电子薛定谔方程（SE）计算出的电子WF，该方程基本上是一个单分量方程，将电子视为量子粒子，将原子核视为固定点电荷（CPC）。QTAIM的一种最近扩展形式，称为多分量QTAIM（MC-QTAIM），消除了这一限制，使得AIM划分能够应用于多分量（MC）量子系统。这是通过使用从MC-SE导出的MC-WF作为输入来实现的，其中存在两种或多种类型的量子粒子。这为分子系统的AIM划分提供了可能，在这些系统中，某些原子核（例如由于其与电子的非绝热耦合）必须被视为量子粒子而非CPC。同样的形式体系允许对包含电子、原子核以及诸如μ子或正电子等其他基本粒子的奇异分子系统进行划分。将MC-QTAIM划分应用于此类系统表明，带正电的μ子可以塑造自身的原子盆地（即奇异AIM的实例），而正电子则可能作为键合的媒介（即奇异键的实例）。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
