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Reactive resonances in the F + CHD3 reaction--a quantum dynamics study
H Frank von Horsten1, David C Clary
1Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK. frank.vonhorsten@chem.ox.ac.uk
Physical Chemistry Chemical Physics : PCCP
|January 26, 2011
Summary
This study investigates the F + CHD(3) reaction using quantum dynamics, calculating reaction probabilities and cross sections for isotopic channels. Theoretical results align with experimental data, revealing resonance states at low collision energies.
Area of Science:
- Chemical Physics
- Quantum Dynamics
- Molecular Reactions
Background:
- Understanding chemical reaction dynamics is crucial for molecular science.
- The F + CHD(3) reaction serves as a benchmark system for theoretical studies.
- Isotopic effects play a significant role in reaction pathways.
Purpose of the Study:
- To perform quantum dynamical investigations of the F + CHD(3) reaction.
- To calculate cumulative and state-resolved reaction probabilities and cross sections.
- To compare theoretical findings with experimental results and analyze resonance states.
Main Methods:
- Reduced dimensionality quantum dynamics calculations.
- Adiabatic treatment of spectator modes.
- Analysis of potential resonance states using Smith's lifetime matrix and bound state calculations.
Main Results:
- Calculated reaction probabilities and cross sections for two isotopic channels: F + CHD(3) → FH + CD(3) and F + CHD(3) → FD + CHD(2).
- Theoretical results show good agreement with experimental data.
- Identified and analyzed potential resonance states in the low collision energy regime.
Conclusions:
- The quantum dynamical model accurately describes the F + CHD(3) reaction dynamics.
- Resonance states significantly influence the reaction at low collision energies.
- The study provides insights into isotopic effects in chemical reactions.
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