The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

摘要: The foundations of the two-component quantum theory atoms in molecules (TC-QTAIM) are addressed this contribution. In regard, is presented an axiomatic manner and main theorems describing regional properties considered detail. This extension orthodox (QTAIM) for dealing with non-adiabatic wavefunctions usual as well extracting structure exotic species from corresponding wavefunctions. best examples latter positronic muonic species. computational study a model system consisting clamped lithium nucleus, four electrons, positively charged particle carrying unit positive charge variable mass, m = 200–1013 me, supplements theoretical argument demonstrating unambiguously that TC-QTAIM analysis yields reasonable results. It reveals contribution topological basin non-negligible. Most importantly, it demonstrated by increasing mass particle, tends toward QTAIM hydride within nucleus paradigm. result seems to indicate just asymptote TC-QTAIM, encompasses former. Thus, one may claim unified framework AIM vast variety systems.