化学结构理论的隐藏方面：MC-QTAIM分析揭示了从三原子到双原子结构的“炼金术”转变。
Hidden aspects of the Structural Theory of chemistry: The MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure
摘要：
化学的结构理论将化学/分子结构引入分子中原子的相对排列和键合模式的组合。目前，分子中原子的结构是从分子中原子的量子理论（QTAIM）的拓扑分析导出的。在这种情况下，分子结构通过大的几何变化和伴随的电子结构重组而变化，这些变化通常发生在化学反应中或在极端静水压力下。在这份报告中，一个新的模式的结构变化的背景下，新提出的多组分QTAIM（MC-QTAIM），起源于核的质量变化。因此，引入XCN和CNX系列物质，其中X代表具有单位正电荷和可变质量的量子粒子，该可变质量在质子和正电子的质量之间以离散步骤变化。从头算非玻恩-奥本海默（非BO）的计算进行了一系列的物种和由此产生的非BO波函数用于MC-QTAIM分析揭示了质子质量的三原子结构和正电子质量的双原子结构。在这两个系列的物种之间的质子和正电子质量的临界质量被发现从三原子到双原子结构的过渡发生。这种突然的结构转变具有类似于热力学中通常的相变的拓扑性质。所发现的质量诱导的结构转变是结构理论的一个隐藏的方面，只有当原子核被视为量子波而不是钳位点电荷时，才能超越BO范式。
英文摘要：
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological analysis of the quantum theory of atoms in molecules (QTAIM). In this context a molecular structure is varied by large geometrical variations and concomitant reorganization of electronic structure that are usually taking place in chemical reactions or under extreme hydrostatic pressure. In this report a new mode of structural variation is introduced within the context of the newly proposed multi-component QTAIM (MC-QTAIM) that originates from mass variation of nuclei. Accordingly, XCN and CNX series of species are introduced where X stands for a quantum particle with a unit of positive charge and a variable mass that is varied in discrete steps between the masses of proton and positron. Ab initio non-Born-Oppenheimer (non-BO) calculations are done on both series of species and the resulting non-BO wavefunctions are used for the MC-QTAIM analysis revealing a triatomic structure for the proton mass and a diatomic structure for the positron mass. In both series of species a critical mass between that of proton and positron mass is discovered where the transition from triatomic to diatomic structure takes place. This abrupt structural transformation has a topological nature resembling the usual phase transitions in thermodynamics. The discovered mass induced structural transformation is a hidden aspect of the Structural theory which is revealed only beyond the BO paradigm when nuclei are treated as quantum waves instead of clamped point charges.
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