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


Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:hydrogen ions; hydrogen neutral molecules; molecular configurations; negative ions; positive ions; positronium; quantum chemistry; variational techniques; wave functions
Language:English
Date:2011
Deposited On:08 Jan 2012 18:09
Last Modified:13 May 2016 09:40
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 135, 204302 (2011); and may be found at http://jcp.aip.org/resource/1/jcpsa6/v135/i20/p204302_s1
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.3662487
PubMed ID:22128930

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