Molecular Wires, Quantum Dynamics and Relaxation

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Mark Ratner of Northwestern University is supported by the Theoretical and Computational Chemistry Program and the Materials Theory Program to develop, test, and apply theoretical methods for (1) interpreting charge transfer processes in molecular wires and intramolecular electron transfer systems, (2) the general irreversible quantum dynamics of subsystems coupled to dissipative bath structures, and (3) generalized coupled mode systems. Smaller efforts will be made on development and testing of ab initio electronic structure techniques for transition-metal-containing molecules including relativistic and correlation corrections, and on relaxation in glassy systems.The common thread linking all of these is use of appropriate theoretical methods for interpretation of experiment. In the case of intramolecular electron transfer and molecular wire structures, principal interest will lie in the onset of dissipative behavior and in the applicability of rate laws. Predictions of the transition from coherent to incoherent transfer will be important for understanding molecular wire interconnects, and the elasticity of charge transport in molecular wire structures.