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There is now a CONTENT FREEZE for Mercury while we switch to a new platform. It began on Friday, March 10 at 6pm and will end on Wednesday, March 15 at noon. No new content can be created during this time, but all material in the system as of the beginning of the freeze will be migrated to the new platform, including users and groups. Functionally the new site is identical to the old one. webteam@gatech.edu
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Dr. Josh Layfield, Virginia Tech
Theoretical Studies of Reactions in the Gas Phase and at the Gas/Surface Interface
CCMST Special Seminar
We present a quasi-classical trajectory study of atom+alkane hydrogen-abstraction reactions in both the gas phase and at the gas/organic-surface interface. We directly compute the forces acting on the nuclei using a specific-reaction-parameters (SRP) semiempirical Hamiltonian, which we have developed in our group. Previous SRP-Hamiltonians have been used to study a specific chemical reaction with accuracy comparable to more expensive methods, and we have shown that these methods can be extended to study homologous classes of reactions. These SRP-Hamiltonians are also used in a quantum-mechanics/molecular-mechanics implementation to study abstraction reactions from organic surfaces. We compare our results with extant experimental data for the reactions studied in the gas phase and for analogous gas/liquid reactions.
For more information contact Prof. Rigoberto Hernandez (404-894-0594).
