On the emergence of molecular structure

The structure of a(+/-),a(+/-),b(+/-)-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via nonrelativistic quantum mechanics without introduction of the Born-Oppenheimer approximation. A structural transition is observed when varying the relative mass of the aand b-type particles, e.g., between atomic Hand molecular H-2(+). The particle-density profile indicates a molecular-type behavior for the positronium ion, Ps(-). DOI: https://doi.org/10.1103/PhysRevA.83.052512 Posted at the Zurich Open Repository and Archive, University of Zurich ZORA URL: https://doi.org/10.5167/uzh-48896 Accepted Version Originally published at: Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512. DOI: https://doi.org/10.1103/PhysRevA.83.052512 On the emergence of molecular structure Edit Mátyus, Jürg Hutter, Ulrich Müller-Herold, and Markus Reiher Laboratory of Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Str. 10, CH-8093 Zürich, Switzerland Institute of Physical Chemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland Institute of Biogeochemistry and Pollutant Dynamics, ETH Zürich, Universitätstrasse 16, CH-8092 Zürich, Switzerland (Dated: March 17, 2011) Abstract The structure of {a, a, b}-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via non-relativistic quantum mechanics without the introduction of the Born–Oppenheimer approximation. A structural transition is observed when varying the relative mass of the aand b-type particles, e.g., between atomic H and molecular H+2 . The particle-density profile indicates a moleculartype behavior for the positronium ion, Ps.The structure of {a, a, b}-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via non-relativistic quantum mechanics without the introduction of the Born–Oppenheimer approximation. A structural transition is observed when varying the relative mass of the aand b-type particles, e.g., between atomic H and molecular H+2 . The particle-density profile indicates a moleculartype behavior for the positronium ion, Ps.