Extracting elements of molecular structure from the all-particle wave function

Journal Article · Mon Nov 28 00:00:00 EST 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3662487· OSTI ID:22038781

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-Str. 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)

Structural information is extracted from the all-particle (non-Born-Oppenheimer) wave function by calculating radial and angular densities derived from n-particle densities. As a result, one- and two-dimensional motifs of classical molecular structure can be recognized in quantum mechanics. Numerical examples are presented for three- (H{sup -}, Ps{sup -}, H{sub 2}{sup +}), four- (Ps{sub 2}, H{sub 2}), and five-particle (H{sub 2}D{sup +}) systems.

• OSTI ID: 22038781
• Journal Information: Journal of Chemical Physics, Vol. 135, Issue 20; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BORN-OPPENHEIMER APPROXIMATION
DENSITY
MOLECULAR STRUCTURE
PARTICLES
POSITRONIUM
QUANTUM MECHANICS
VARIATIONAL METHODS