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

E. Mat́yus, Jürg Hutter, Ulrich Müller-Herold, Markus Reiher

Research output: Contribution to journalArticle

28 Citations (Scopus)

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-, H2+), four- (Ps2, H2), and five-particle (H2D+) systems.

Original languageEnglish
Article number204302
JournalThe Journal of Chemical Physics
Volume135
Issue number20
DOIs
Publication statusPublished - Nov 28 2011

Fingerprint

Quantum theory
Wave functions
Molecular structure
molecular structure
wave functions
quantum mechanics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Extracting elements of molecular structure from the all-particle wave function. / Mat́yus, E.; Hutter, Jürg; Müller-Herold, Ulrich; Reiher, Markus.

In: The Journal of Chemical Physics, Vol. 135, No. 20, 204302, 28.11.2011.

Research output: Contribution to journalArticle

Mat́yus, E. ; Hutter, Jürg ; Müller-Herold, Ulrich ; Reiher, Markus. / Extracting elements of molecular structure from the all-particle wave function. In: The Journal of Chemical Physics. 2011 ; Vol. 135, No. 20.
@article{691456d07939489c856eea413e392207,
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-, H2+), four- (Ps2, H2), and five-particle (H2D+) systems.",
author = "E. Mat́yus and J{\"u}rg Hutter and Ulrich M{\"u}ller-Herold and Markus Reiher",
year = "2011",
month = "11",
day = "28",
doi = "10.1063/1.3662487",
language = "English",
volume = "135",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Extracting elements of molecular structure from the all-particle wave function

AU - Mat́yus, E.

AU - Hutter, Jürg

AU - Müller-Herold, Ulrich

AU - Reiher, Markus

PY - 2011/11/28

Y1 - 2011/11/28

N2 - 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-, H2+), four- (Ps2, H2), and five-particle (H2D+) systems.

AB - 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-, H2+), four- (Ps2, H2), and five-particle (H2D+) systems.

UR - http://www.scopus.com/inward/record.url?scp=82555188419&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=82555188419&partnerID=8YFLogxK

U2 - 10.1063/1.3662487

DO - 10.1063/1.3662487

M3 - Article

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204302

ER -