Theoretical Studies of Quantum Mechanical Activated Rate Processes in Complex Systems

格雷戈里·沃斯博士得到了理论和计算化学计划的资助，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化学反应的能量学提供了重要的理论基础。沃斯博士的研究将致力于开发一种传输系数的理论，该系数可以解释额外的隧道效应和多维动力学效应，这些效应可能会影响量子速率常数的值。量子速率理论将被应用于研究凝聚相中的质子转移反应，从而更好地理解溶剂极化自由能、分子内运动和同位素取代对速率常数的影响。该理论还将被用来研究凝聚态量子激活率过程中非线性的基本作用。

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.