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Related Experiment Video

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Published on: August 18, 2017

Atomic complexity measures in position and momentum spaces.

J C Angulo¹, J Antolín

¹Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071 Granada, Spain. angulo@ugr.es

The Journal of Chemical Physics

|May 2, 2008

Summary

This summary is machine-generated.

The study reveals that Fisher-Shannon (FS) and Lopez-Ruiz, Mancini, and Calbet (LMC) complexity measures are equivalent for atomic systems. New complexity measures were developed, showing the periodic table

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Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Quantum Chemistry
Atomic Physics
Information Theory

Background:

Complexity measures like Fisher-Shannon (FS) and Lopez-Ruiz, Mancini, and Calbet (LMC) quantify randomness and structure in quantum systems.
Previous studies have explored these measures in various atomic and molecular systems.

Purpose of the Study:

To compute and compare FS and LMC complexity measures for neutral atoms (Z=1-103) across position, momentum, and product spaces.
To define, compute, and evaluate new complexity measures based on information-theoretic quantities.
To analyze the information content and localization-delocalization properties of these atomic systems.

Main Methods:

Calculation of near Hartree-Fock wave functions for neutral atoms (Z=1-103).
Computation of Fisher-Shannon (FS) and Lopez-Ruiz, Mancini, and Calbet (LMC) complexity measures.
Definition and computation of new complexity measures using Shannon entropy, Fisher information, disequilibrium, and variance.
Construction of localization-delocalization planes for complexity measures.

Main Results:

FS and LMC complexity measures demonstrate qualitative and numerical equivalence for the studied neutral atoms.
New complexity candidates were successfully defined and computed.
Localization-delocalization planes clearly illustrate the subshell structure of the periodic table.
The combined use of position (r) and momentum (p) spaces offers a comprehensive understanding of information content.

Conclusions:

The equivalence of FS and LMC measures simplifies complexity analysis in atomic systems.
The newly defined complexity measures and their analysis in different spaces provide deeper insights into atomic structure.
The visualization through localization-delocalization planes effectively reveals periodic trends and subshell patterns.