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Updated: May 25, 2026
08:22
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Collision dynamics of O(3P) + DMMP using a specific reaction parameters potential form.
Patrick F Conforti1, Matthew Braunstein, Jaime A Stearns
1Spectral Sciences, Inc., 4 Fourth Avenue, Burlington, Massachusetts 01803, USA.
The Journal of Physical Chemistry. A
|January 31, 2012
Summary
This study models oxygen atom reactions with dimethyl methylphosphonate (DMMP). Simulations reveal significant energy transfer into internal energy during collisions, with product distributions resembling temperatures up to 2000 K.
Area of Science:
- Chemical Physics
- Computational Chemistry
- Reaction Dynamics
Background:
- Previous benchmark CBS-QB3 calculations provide a foundation.
- Understanding O((3)P) + DMMP reactions is crucial for combustion and atmospheric chemistry.
Purpose of the Study:
- Develop global potential energy surfaces for O((3)P) + DMMP collisions.
- Investigate reaction pathways and product energy distributions.
Main Methods:
- Utilized the specific reaction parameters approach to develop two potential energy surfaces.
- Employed classical dynamics simulations to compute reactive cross sections.
- Analyzed energy disposal and angular distributions of products.
Main Results:
- Simulations covered collision velocities from 4 to 10 km s(-1).
- Reactive collisions showed unusually high conversion of collision energy into internal energy.
- Product internal energy distributions approximated Boltzmann temperatures up to ~2000 K.
Conclusions:
- The developed potential energy surfaces accurately model O((3)P) + DMMP interactions.
- Significant internal energy transfer and high product temperatures are key features of these reactions.
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