Where to place the positive muon in the Periodic Table?

Abstract

In a recent study it was suggested that the positively charged muon is capable of forming its own "atoms in molecule"s (AIM) in the muonic hydrogen-like molecules, composed of two electrons, a muon and one of the hydrogen isotopes, thus deserved to be placed in the Periodic Table [Phys. Chem. Chem. Phys. 16, 6602, 2014]. In present report, the capacity of the positively charged muon in forming its own AIM is considered in a large set of molecules replacing muons with all protons in the hydrides of the second and third rows of the Periodic Table. Accordingly, in a comparative study the wavefunctions of both sets of hydrides and their muonic congeners are first derived beyond the Born-Oppenheimer (BO) paradigm, assuming protons and muons as quantum waves instead of clamped particles. Then, the non-BO wavefunctions are used to derive the AIM structures of both hydrides and muonic congeners within context of the multi-component quantum theory of atoms in molecules. The results of the analysis demonstrate that muons are generally capable of forming their own atomic basins and the properties of these basins are not fundamentally different from those AIM containing protons. Particularly, the bonding modes in the muonic species seem to be qualitatively similar to their congener hydrides and no new bonding models is required to describe the bonding of muons to a diverse set of neighboring atoms. All in all, the positively charged muon is similar to proton from structural and bonding viewpoint and deserved to be placed in the same box of hydrogen in the Periodic Table. This conclusion is in line with a large body of studies on the chemical kinetics of the muonic molecules portraying the positively charged muon as a lighter isotope of hydrogen.

arXiv comment32 pages, 4 figures, supporting information

References in corpus (6)

• Ab initio strategy for muon site assignment in wide band gap fluorides
• Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
• 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
• The Two-Component Quantum Theory of Atoms in Molecules (TC-QTAIM): The unified theory of localization/delocalization of electrons, nuclei and exotic elementary particles
• Topological and AIM analyses beyond the Born-Oppenheimer paradigm: New opportunities

Cited by in corpus (15)

• Toward the computational prediction of muon sites and interaction parameters
• Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems
• On the nature of the positronic bond
• Two-component density functional theory for muonic molecules: Inclusion of the electron-positive muon correlation functional
• Incorporating nuclear vibrational energies into the -atom in molecules- analysis: An analytical study
• Quantifying errors of the electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system
• Developing effective electronic-only coupled-cluster and Muller-Plesset perturbation theories for the muonic molecules
• The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems
• Toward a muon-specific electronic structure theory: Effective electronic Hartree-Fock equations for the muonic molecules
• Effective electronic-only Kohn-Sham equations for the muonic molecules
• On the nature of the two-positron bond: Evidence for a novel bond type
• Some implications of the Hartree product treatment of the quantum nuclei in the ab initio Nuclear-electronic orbital methodology
• The MC-QTAIM analysis reveals an exotic bond in the coherently quantum superposed Malonaldehyde
• Extending the topological analysis and seeking the real-space subsystems in non-Coulombic systems with homogeneous potential energy functions
• The conceptual and mathematical foundations of the MC-QTAIM