On the emergence of molecular structure

Journal Article · Sun May 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.052512· OSTI ID:21546761

Matyus, Edit; Reiher, Markus ^[1]; Hutter, Juerg ^[2]; Mueller-Herold, Ulrich ^[3]

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1. Laboratory of Physical Chemistry, ETH Zuerich, Wolfgang-Pauli-Strasse 10, CH-8093 Zuerich (Switzerland)
2. Institute of Physical Chemistry, University of Zuerich, Winterthurerstrasse 190, CH-8057 Zuerich (Switzerland)
3. Institute of Biogeochemistry and Pollutant Dynamics, ETH Zuerich, Universitaetstrasse 16, CH-8092 Zuerich (Switzerland)

The structure of (a{sup {+-}},a{sup {+-}},b{sup {+-}})-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 a- and b-type particles, e.g., between atomic H{sup -} and molecular H{sub 2}{sup +}. The particle-density profile indicates a molecular-type behavior for the positronium ion, Ps{sup -}.

• OSTI ID: 21546761
• Journal Information: Physical Review. A, Vol. 83, Issue 5; Other Information: DOI: 10.1103/PhysRevA.83.052512; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BORN-OPPENHEIMER APPROXIMATION
DENSITY
HYDROGEN IONS 1 MINUS
HYDROGEN IONS 2 PLUS
MASS
MOLECULAR STRUCTURE
PARTICLES
POSITRONIUM
QUANTUM MECHANICS
ANIONS
APPROXIMATIONS
CALCULATION METHODS
CATIONS
CHARGED PARTICLES
HYDROGEN IONS
IONS
MECHANICS
MOLECULAR IONS
PHYSICAL PROPERTIES