Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry

CCMST Special Seminar

April 15, 2011 3:02 pm EDT

April 18, 2011, 11:00 AM-12PM

MoSE 3201A

CCMST Seminar

Dr. Josh Layfield, Virginia Tech.

Theoretical Studies of Reactions in the Gas Phase and at the Gas/Surface Interface

Abstract: 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.