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Dissociative attachment to ClCN and BrCN
1Department of Applied Science, University of California, Davis, Davis, California 95616, USA. jrroyal@ucdavis.edu
The Journal of Chemical Physics
|December 15, 2006
Summary
We calculated electron-molecule interactions for ClCN and BrCN, revealing how they fragment into Cl(-)/Br(-) and CN(-) ions. These findings advance understanding of dissociative attachment in halogenated cyanides.
Area of Science:
- Physical Chemistry
- Quantum Chemistry
- Chemical Physics
Background:
- Dissociative attachment (DA) is a key electron-molecule interaction process.
- Understanding DA in molecules like ClCN and BrCN is crucial for various chemical and physical phenomena.
- Previous experimental and theoretical studies have provided limited data in the 0-20 eV range.
Purpose of the Study:
- To calculate dissociative attachment cross sections for ClCN and BrCN in the 0-20 eV energy range.
- To investigate the formation mechanisms of Cl(-)/Br(-) and CN(-) fragments.
- To explore the role of repulsive resonance states in electron-molecule interactions.
Main Methods:
- Utilized the complex Kohn variational method for electron scattering calculations.
- Employed molecular structure calculations to determine potential energy surfaces and resonance parameters.
- Applied multiconfiguration time-dependent Hartree (MCDH) methods for nuclear dynamics in 1D, 2D, and 3D.
- Investigated couplings between resonance states.
Main Results:
- Calculated dissociative attachment cross sections for ClCN and BrCN from 0 to 20 eV.
- Identified Cl(-)/Br(-) and CN(-) as possible fragments resulting from dissociation along repulsive resonance curves.
- Reported calculated cross sections and compared them with available experimental data.
- Examined the influence of couplings between resonance states on the fragmentation dynamics.
Conclusions:
- The study provides comprehensive theoretical cross sections for DA in ClCN and BrCN.
- The results elucidate the fragmentation pathways and the role of resonance states.
- This work offers valuable data for comparison with future experimental investigations and theoretical advancements.
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