Excited State Proton Transfer

理论与计算化学计划 化学部正在支持一个由Dr. Scheiner研究激发态质子转移 反应. 从头算量子力学方法正在被使用 为了确定激发态的势函数， 一些模型系统，然后一个系统包含一个内部， 分子氢键 反应速率和氘同位素 正在计算效果。 %%% 质子转移反应参与了许多酶催化的 生物过程已经被广泛研究， 理论和实验方法，但知之甚少 关于激发态之间类似反应的性质 分子状态 这种激发态的势能面 状态可能与基态的状态完全不同， 可以遵循完全不同的动力学行为。 这种系统 在目前的项目中正在调查。

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.