Molecular Wires, Quantum Dynamics and Relaxation

分子线、量子动力学和松弛

• 批准号: 9812180
• 负责人: Mark Ratner
• 金额: $ 38.28万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-12-15 至 2001-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9812180&HistoricalAwards=false
• 关键词: Molecular; Wires; Quantum; Dynamics; Relaxation

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.

西北大学的Mark Ratner得到了理论和计算化学计划以及材料理论计划的支持，以开发，测试和应用理论方法（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）耦合到耗散浴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。 在发展和测试含过渡金属的分子的从头算电子结构技术方面，将作出较小的努力，包括相对论和相关修正，以及在玻璃体系中的弛豫。所有这些工作的共同点是使用适当的理论方法解释实验。 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。 预测从相干到非相干转移的转变对于理解分子线互连以及分子线结构中电荷输运的弹性将是重要的。