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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Quantum-classical simulation of electron localization in negatively charged methanol clusters.

Letif Mones¹, Peter J Rossky, László Turi

¹Department of Physical Chemistry, Eötvös Loránd University, P. O. Box 32, H-1518, Budapest 112, Hungary. molet@enzim.hu

The Journal of Chemical Physics

|September 8, 2011

Summary

Quantum molecular dynamics simulations reveal two electron localization modes in methanol cluster anions. Smaller clusters bind electrons to the surface, while larger clusters stabilize them internally, differing from water clusters.

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Area of Science:

Physical Chemistry
Computational Chemistry
Quantum Mechanics

Background:

Methanol cluster anions provide a model system for understanding electron localization in molecular systems.
Photo-electron imaging experiments suggest distinct electron binding sites in these clusters.

Purpose of the Study:

To investigate the energetic, structural, dynamic, and spectroscopic properties of methanol cluster anions using quantum molecular dynamics simulations.
To elucidate the mechanisms of excess electron localization and transitions between surface and interior states.

Main Methods:

Quantum molecular dynamics simulations were performed for methanol cluster anions [(CH(3)OH)(n)](-) with n = 50-500.
Simulations were conducted at approximately 200 K to capture equilibrated cluster properties.

Main Results:

Two primary electron localization modes were identified: surface-bound states in smaller clusters (n ≤ 128) and interior-bound states in larger clusters.
Surface states in methanol clusters are less stable than in water clusters due to fewer stabilizing hydroxyl groups.
A mechanistic pathway for electron transition from surface to interior states, involving hydroxyl group interactions, was elucidated.

Conclusions:

The study confirms distinct physical properties for surface and interior electron localization modes in methanol cluster anions.
The findings provide insights into the role of cluster size and molecular structure in electron solvation.
The research highlights differences in electron stabilization between methanol and water cluster anions.