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Related Experiment Video

Updated: May 28, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Interplay between charge and vibrational delocalization in cationic helium clusters.

F Calvo¹, F Y Naumkin, D J Wales

¹LASIM, Université Claude Bernard Lyon 1 and CNRS UMR 5579, 43 Bd du 11 Novembre 1918, F69622 Villeurbanne Cedex, France. fcalvo@lasim.univ-lyon1.fr

The Journal of Chemical Physics

|October 7, 2011

Summary

Cationic helium clusters exhibit fluid-like behavior at low temperatures. Quantum mechanical calculations reveal charge delocalization across multiple atoms in larger clusters, forming a distinct solvation shell.

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Area of Science:

Quantum Chemistry
Atomic and Molecular Physics
Low-Temperature Physics

Background:

Understanding the behavior of charged atomic clusters is crucial for various fields.
Helium clusters, particularly cationic ones, present unique quantum mechanical properties due to their light mass and weak interactions.

Purpose of the Study:

To theoretically investigate the stable structures and low-temperature thermodynamics of cationic helium clusters.
To elucidate the charge distribution and structural dynamics within these clusters.

Main Methods:

Utilized a diatomics-in-molecules (DIM) model for potential energy surfaces.
Employed a quantum mechanical computational framework treating both electronic and nuclear degrees of freedom.
Analyzed stable structures and thermodynamic properties at low temperatures.

Main Results:

Identified that the charge is typically localized on two helium atoms in smaller clusters.
Demonstrated significant vibrational delocalization of charge across multiple atoms in clusters with five or more helium atoms.
Observed that large cationic helium clusters behave as fluids with a defined solvation shell around the charged core.

Conclusions:

Cationic helium clusters exhibit complex charge distribution influenced by vibrational delocalization.
The fluid-like nature and solvation shell formation in large clusters are key findings.
Theoretical insights provide a foundation for understanding quantum effects in atomic clusters.