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December 28, 2009The Journal of Physical Chemistry A

Roaming Radical Kinetics in the Decomposition of Acetaldehyde

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Authors

LHLawrence B. HardingYGYuri GeorgievskiiSKStephen J. Klippenstein

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Overview

Theoretical framework predicts branching in acetaldehyde decomposition, indicating molecular behavior.

Key Points

  • This research aims to develop a theoretical framework for predicting product branching in the decomposition of acetaldehyde.
  • Introduced a reduced dimensional trajectory (RDT) approach for analyzing molecular dissociations.
  • Utilized analytic potential energy surfaces fitted to multireference ab initio electronic structure calculations.
  • Applied master equation simulations to derive temperature- and pressure-dependent branching ratios.
  • Predicted branching between molecules and radicals aligns well with shock tube measurements (p ≤ 0.05).
  • The tight to roaming contributions ratio matches well with results from experimental studies.
  • Corrections along the abstraction path significantly influence the predicted branching ratios.

Cite This Study

Harding et al. (2009) studied this question.

synapsesocial.com/papers/6a1588079b87f33fc69fa38dhttps://doi.org/10.1021/jp906919w
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