MC-QTAIM analysis reveals an exotic bond in coherently quantum superposed malonaldehyde

Abstract

The molecular structures of the superposed quantum states of malonaldehyde are deduced computationally disclosing an exotic chemical bonding.

On the nature of the two-positron bond: evidence for a novel bond type

“…76–79 It was also applied to systems wherein the proton or its heavier isotopes were treated as quantum particles instead of the clamped point charges. 27,37,76,80 In most of these cases the derived atomic basins, and their computed properties and interaction modes were to a large extent in line with previously given independent arguments regarding their appearance and characteristics. 34,72 In this study we likewise apply the MC-QTAIM and the TC-IQA partitionings to (PsH) 2 to shed some light on the nature of the two-positron bond.…”

“…In previous studies, certain terms of the IQA were extended for molecular systems in which a single proton or a positron was treated as a quantum particle on an equal footing with electrons. [35][36][37] Herein, we will consider the full TC-IQA partitioning scheme conceiving a general TC molecular system where the positronic systems are just one of its specific examples. The general TC system is conceived to be composed of N electrons and M number of another type of quantum particle with the charge q and the mass m q , all within the electric field of Q number of clamped nuclei.…”

“…To see whether the PECs may contain any bound vibrational level, the one-dimensional nuclear Schro ¨dinger equation was solved employing the Numerov method for the previously mentioned PECs, derived at 0.4 bohr steps, 19,21 using the mathematical procedure disclosed recently. 37 All vibrational energy levels, below the energy of the proper dissociation limit, i.e. (PsH) 2 -2PsH and [H À ,e + ,H À ] -PsH + H À , were derived.…”

“…This new type of electrostatic interaction is foreign to purely electronic bonds and has only been traced in the above-mentioned one- and two-positron bonds and a recently disclosed exotic bond in the quantum superposed malonaldehyde. 37 Thus, not only does the study of positronic bonds extend the concept of bonding beyond the boundaries of electronic matter, but it also reveals a novel mechanism of bonding. While all these are promising, we believe these are just the first steps to a completely new and uncharted territory.…”

“…35 According to their analysis, [H À ,e + ,H À ] is indeed a diatomic species with two equivalent AIM, each containing a proton, two electrons, and half of the positron population. Interestingly, the used energy partitioning, [35][36][37] which is an extended version of the interacting quantum atoms (IQA) methodology developed for the purely electronic systems, [38][39][40][41][42] revealed that the interactions between AIM are mainly of an electrostatic nature. This type of electrostatic interaction is however quite distinct from the usual electrostatic interactions between oppositely charged ions where the charge imbalance, emerging from the electron migration between AIM, is the driving force behind the stabilizing interactions.…”