Excited State Proton Transfer

化学部的理论和计算化学计划正在支持一个由Scheiner博士指导的研究激发态质子转移反应的项目。从头算量子力学方法被用来确定一些模型体系的激发态势函数，然后是一个包含分子内氢键的体系。目前正在计算反应速率和氚同位素效应。这种激发态的势能面可能与基态的势能面完全不同，随后可能会出现完全不同的动力学行为。目前的项目正在对这种系统进行研究。

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a project directed by Dr. Scheiner to investigate excited state proton transfer reactions. Ab initio quantum mechanical methods are being used to determine the potential functions of the excited states of some model systems and then a system containing an intra- molecular hydrogen bond. Reaction rates and deuterium isotope effects are being computed. %%% Proton transfer reactions involved in many enzyme-catalyzed biological processes have been extensively investigated by both theoretical and experimental methods, but little is yet known regarding the nature of similar reactions between excited molecular states. The potential energy surface of such excited states may differ radically from that of the ground state and quite different kinetic behavior may follow. Such systems are being investigated in the current project.