Cooperative multidimensional quantum tunneling in proton transfer reactions

多原子分子中的单质子和双质子转移反应应基于全维描述，将量子化学确定的反应表面哈密顿量与量子和半经典方法相结合进行动力学模拟。在方法上，将详细讨论基于经典的隧道方法的适用性问题。从概念上讲，重原子运动的分子支架的多维质子转移在隧道机制的作用将被研究。这包括确定所研究的质子转移反应的促进和接受模式。另一个方面是研究多维隧穿中的协同效应，因为它们可能发生在双（或多）质子转移反应中。

Single and double proton transfer reactions in polyatomic molecules shall be studied based on a full-dimensional description which combines a quantum chemically determined Reaction Surface Hamiltonian with quantum and semiclassical approaches for dynamics simulations. Methodologically, the question of applicability of classically-based tunneling methods will be addressed in detail. Conceptually, the role of heavy atom motions of the molecular scaffold for multidimensional proton transfer in the tunneling regime will be investigated. This includes the identification of promoting and accepting modes for the proton transfer reactions studied. A further aspect is to investigate cooperative effects in multidimensional tunneling as they can occur in double (or multiple) proton transfer reactions.