The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems

The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems composed of electrons as quantum particles and the nuclei as clamped point charges. The extended version of the QTAIM, called the multi-component QTAIM, MC-QTAIM, bypasses this border and makes it possible to identify AIM and quantify their interactions in systems composed of multiple quantum particles that electrons may or may not be one of their components opening a new door for the analysis of the exotic AIM and bonds. In this contribution, two conjectures, called Bader conjecture, BC, and extended Bader conjecture, EBC, are proposed as the cornerstones of the real-space partitioning of a molecule into atomic basins within the context of the QTAIM and the MC-QTAIM, respectively. A literature survey on various few-body quantum systems composed of quarks, nucleons, and elementary particles like muons and positrons is also done unraveling the fact that in all these diverse systems there are unambiguous cases of clusterizations. These clustered systems, irrespective to their components, behave as if they are molecules composed of some kind of atoms, instead of being an amorphous mixture of quantum particles. In the case of the muonic and the positronic molecules computational studies reveal that the AIM structures of these systems are well-captured by the EBC. Beyond identifying atomic basins, both QTAIM and MC-QTAIM attribute properties to AIM, which is their share from the molecular expectation values of quantum observables. It is demonstrated that not only the share from the average value of an observable may be attributed to an atomic basin, but also the fluctuation of each basin property is also quantifiable.Comment: This is a polished version of v2 draf

Degrees of Separation

Degrees of Separation is a collection of four short stories exploring one character’s quest to return home through an unconscious process of refraction and destruction of self. The stories explore themes such as home, selfhood, innocence, love, loss, imagination, and self-destruction. In “Accidental Death,” faced with an experience of loss that she is emotionally unable to comprehend, Liz splits herself into three, projecting her fear onto a shadow, and her pain onto a bird which she kills, marking her first exile from self. In “Shadow Play,” Liz is trapped in a painful process that all at once mimics and destroys her sense of home. She projects her weakness on a proxy, which becomes a target for her anger against herself, and snaps out of the cycle only when she acknowledges the effect of her destructive power on the proxy, but not on herself. In “Cyrano,” Liz continues to search for home, projecting her desire to be saved onto a woman, and unconsciously ignoring her pain to hold onto her at all costs. Liz also projects her innocence onto a child, and experiences something close to love in her effort to protect it from herself. In “Fourth Degree Murder,” Liz has repressed her pain by erasing its traces from the visible world. She projects her fear of destruction on a man, which she instrumentalizes to violate herself. In the end, though Liz is literally faced with her own image, she fails to recognize it as the locus of home