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的研究应建立在全维描述的基础上，这种描述将量子化学确定的反应表面哈密顿量与用于动力学模拟的量子和半经典方法相结合。在方法上，将详细讨论基于经典隧道方法的适用性问题。在概念上，我们将研究多维质子转移的分子支架中重原子运动在隧穿区域中的作用。这包括对所研究的质子转移反应的促进和接受模式的识别。另一个方面是研究多维隧道效应中的合作效应，因为它们可以发生在双(或多个)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.