Molecular Wires, Quantum Dynamics and Relaxation

西北大学的Mark Ratner在理论与计算化学项目和材料理论项目的支持下，开发、测试和应用理论方法，用于(1)解释分子线和分子内电子转移系统中的电荷转移过程，(2)耦合到耗散槽结构的子系统的一般不可逆量子动力学，以及(3)广义耦合模式系统。在含过渡金属分子的从头算电子结构技术的开发和测试上，包括相对论和相关修正，以及在玻璃系统中的弛豫方面，将作出较小的努力。连接所有这些的共同线索是使用适当的理论方法来解释实验。在分子内电子转移和分子线结构的情况下，主要的兴趣在于耗散行为的开始和速率定律的适用性。从相干转移到非相干转移的预测对于理解分子线互连和分子线结构中电荷传输的弹性是重要的。

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.