Theoretical Studies of Quantum Mechanical Activated Rate Processes in Complex Systems

Gregory Voth博士获得了理论与计算化学项目的资助，对复杂系统中的量子力学激活速率过程进行理论研究。这项工作为理解溶液中发生的化学反应的能量学提供了重要的理论背景。沃斯博士的研究方向是建立一个传输系数的理论来解释额外的隧道效应和多维动力效应这些效应会影响量子速率常数的值。量子速率理论将应用于凝聚态质子转移反应的研究，从而更好地理解溶剂极化、自由能量学、分子内运动和同位素取代对速率常数值的影响。该理论还将用于研究非线性在凝聚相量子激活速率过程中的基本作用。

Dr. Gregory Voth is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of quantum mechanical activated rate processes in complex systems. This work provides an important theoretical background for understanding the energetics of chemical reactions which occur in solution. Dr. Voth's research will be directed at developing a theory for the transmission coefficient which accounts for the additional tunneling and multidimensional dynamical effects which can influence the value of the quantum rate constant. The quantum rate theory will be applied to the study of proton transfer reactions in condensed phases and to thereby obtain a better understanding of the influence of solvent polarization free energetics, intramolecular motions, and isotopic substitution on the value of the rate constant. The theory will also be used to examine the fundamental role of nonlinearity in condensed phase quantum activated rate processes.