2004 Student Research Conference:
17th Annual Student Research Conference


Ab Initio Molecular Dynamics Calculations on the Neutralization of Sarin
Jolita Seckute
Dr. Eric V. Patterson, Faculty Mentor

The neutralization reaction of the nerve agent sarin was explored via ab initio calculations in order to gain better insight into the detoxification processes of this chemical warfare agent. Our results show that the reaction of sarin and hydroxide is likely to be a two-step addition-elimination reaction, proceeding through a trigonal bipyramidal intermediate. Current work using atom-centered density matrix propagation (ADMP) molecular dynamics at the HF/3-21+G(d) level of theory enables us to accurately follow the minimum energy pathway of this reaction. Our calculations start at the previously determined transition state for hydroxide attack, and are allowed 177,319 µH of kinetic energy. A number of random trajectories are integrated over 400 fs. Results from these simulations are expected to allow for conclusive determination of the pathway of this important process.

Keywords: chemical warfare, sarin, ab initio, molecular dynamics


Presentation Type: Oral Paper

Session: 23-4
Location: VH 1432
Time: 10:45

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