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

Abstract

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.

arXiv commentThis is a polished version of v2 draft

References in corpus (78)

• Modern Theory of Nuclear Forces
• Hadronic molecules
• Pentaquark and Tetraquark states
• Alpha cluster condensation in 12C and 16O
• The New Heavy Mesons: A Status Report
• Relativistic Nuclear Energy Density Functionals: Mean-Field and Beyond
• Theory of Light Hydrogenlike Atoms
• Nearsightedness of Electronic Matter
• Spin-polarized muons in condensed matter physics
• Quantum Monte Carlo calculations of A=8 nuclei
• Two-photon laser spectroscopy of antiprotonic helium and the antiproton-to-electron mass ratio
• A New Measurement of Kaonic Hydrogen X rays
• Microscopic Clustering in Light Nuclei
• Four-particle condensate in strongly coupled fermion systems
• Positron-molecule interactions: resonant attachment, annihilation, and bound states
• Analysis of previous microscopic calculations for second $0^{+}$ state in ${}^{12}$C in terms of 3-alpha particle Bose-condensed state
• Multiquark States
• The X(3872) boson: Molecule or charmonium
• Molecular States of Heavy Quark Mesons
• Is X(3872) {\sl Really} a Molecular State?
• Lattice QCD Evidence that the Lambda(1405) Resonance is an Antikaon-Nucleon Molecule
• Exotic hadrons: review and perspectives
• Observation of the antimatter helium-4 nucleus
• The nucleon-nucleon interaction
• The basic K nuclear cluster K- pp and its enhanced formation in the p + p -> K+ + X reaction
• Concepts of alpha-particle condensation
• Antinuclei in Heavy-Ion Collisions
• Towards an ab initio covariant density functional for nuclear structure
• Production of the Smallest QED Atom: True Muonium (mu^+ mu^-)
• Toward ab initio density functional theory for nuclei
• Mechanisms of positron annihilation on molecules
• Kaonic nuclei studied based on a new framework of Antisymmetric Molecular Dynamics
• Cluster Structures of the Ground and Excited States of 12Be Studied with Antisymmetrized Molecular Dynamics
• Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit
• High-density K nuclear systems with isovector deformation
• Positron-molecule annihilation by capture into vibrational Feshbach resonances of infrared-active modes
• Invariant-Mass Spectroscopy for Condensed Single- and Double-\kbar Nuclear Clusters to be Formed as Residues in Relativistic Heavy-Ion Collisions
• Playing quantum hide-and-seek with the muon: localizing muon stopping sites
• Localization in light nuclei
• Stability of Few-Charge Systems in Quantum Mechanics
• Alpha particle clusters and their condensation in nuclear systems
• Pre-Born-Oppenheimer Molecular Structure Theory
• Toward understanding the microscopic origin of nuclear clustering
• Constraints on exotic spin-dependent interactions between matter and antimatter from antiprotonic helium spectroscopy
• Localization and clustering in the nuclear Fermi liquid
• Multiquark states as di-hadronic molecules
• Hadron Spectroscopy: Theory and Experiment
• Nucleon-Nucleon Potentials in Comparison: Physics or Polemics?
• Searching for the rules that govern hadron construction
• Colour Fields Computed in SU(3) Lattice QCD for the Static Tetraquark System
• Ab Initio Derivation of Model Energy Density Functionals
• Colour field densities of the quark-antiquark excited flux tubes in SU(3) lattice QCD
• Emergence of simple patterns in many-body systems: from macroscopic objects to the atomic nucleus
• Hybrid static potential flux tubes from SU(2) and SU(3) lattice gauge theory
• Bound state spectra of three-body muonic molecular ions
• Hidden aspects of the Structural Theory of chemistry: The MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure
• Deciphering the "chemical" nature of the exotic isotopes of Hydrogen by the MC-QTAIM analysis: The positively charged Muon and the Muonic Helium as new members of the Periodic Table
• Where to place the positive muon in the Periodic Table?
• Colour field flux tubes and Casimir scaling for various SU(3) representations
• Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems
• The Two-Component Quantum Theory of Atoms in Molecules (TC-QTAIM): The unified theory of localization/delocalization of electrons, nuclei and exotic elementary particles
• Hyperfine spectroscopy of hydrogen and antihydrogen in ASACUSA
• Alpha-particle condensation: a nuclear quantum phase transition
• Topological and AIM analyses beyond the Born-Oppenheimer paradigm: New opportunities
• Analysis of clustering phenomena in ab initio approaches
• On the nature of the positronic bond
• Colour Fields of the Static Pentaquark System Computed in SU(3) Lattice QCD
• Exotic atoms
• Variational study of the flux tube recombination in the two quarks and two quarks system in Lattice QCD
• Open Problems in $\alpha$ Particle Condensation
• Observation of ${\pi }^{-}{K}^{+}$ and ${\pi }^{+}{K}^{-}$ atoms
• Colour flux-tubes in static Pentaquark and Tetraquark systems
• Production of Slow Protonium in Vacuum
• Incorporating nuclear vibrational energies into the -atom in molecules- analysis: An analytical study
• Developing effective electronic-only coupled-cluster and Muller-Plesset perturbation theories for the muonic molecules
• Demonstration of the Universality of Molecular Structures in Prolate Deformed Nuclei
• The Quest for Pionic and Kaonic Nuclear Bound Systems Following Yukawa and Tomonaga
• Internal clusterization in the Coulomb few-body systems and stability of the five- and six-body systems with unit charges