title: Extracting elements of molecular structure from the all-particle wave function.
abstract: 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(-), Ps(-), H(2)(+)), four- (Ps(2), H(2)), and five-particle (H(2)D(+)) systems.
authors: Laboratory of Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Str. 10, CH-8093 Zürich, Switzerland. edit.matyus@phys.chem.ethz.ch
authors: Edit
authors: E
authors: Mátyus
authors: Jürg
authors: J
authors: Hutter
authors: Ulrich
authors: U
authors: Müller-Herold
authors: Markus
authors: M
authors: Reiher