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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Electron attachment to molecules in a cluster environment.

I I Fabrikant¹, S Caprasecca, G A Gallup

¹Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, United Kingdom. ifabrikant1@unl.edu

The Journal of Chemical Physics

|May 16, 2012

Summary

Low-energy dissociative electron attachment to CF(2)Cl(2) and CF(3)Cl molecules is enhanced in water clusters. Embedding molecules in larger water clusters increases electron attachment, due to a trapping effect enhancing ion survival.

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Area of Science:

Physical Chemistry
Chemical Physics
Theoretical Chemistry

Background:

Dissociative electron attachment (DEA) is a fundamental process in chemistry.
Understanding electron-molecule interactions in condensed phases is crucial.
Previous studies have explored electron attachment to halogenated molecules.

Purpose of the Study:

To theoretically investigate low-energy DEA to CF(2)Cl(2) and CF(3)Cl within water clusters.
To elucidate the role of water clusters in modifying electron attachment dynamics.
To explore the influence of cluster size and molecular environment on DEA cross sections.

Main Methods:

Theoretical calculations of DEA cross sections.
Simulations using water trimers and hexamers.
Analysis of electron trapping and scattering effects within water clusters.

Main Results:

DEA cross sections are significantly enhanced when molecules are embedded in water clusters.
The enhancement of DEA cross sections increases with the size of the water cluster.
A trapping effect due to multiple electron scattering in the cluster environment was identified.
Increased resonance lifetime and negative ion survival probability were observed.
DEA cross sections showed high sensitivity to the molecule's position and electron beam orientation.

Conclusions:

Water clusters strongly enhance low-energy DEA to CF(2)Cl(2) and CF(3)Cl.
Electron trapping within water clusters plays a key role in this enhancement.
The findings qualitatively align with experimental observations on H(2)O ice surfaces.
Molecular position and electron beam orientation are critical factors influencing DEA in clusters.