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).