Cooperative multidimensional quantum tunneling in proton transfer reactions

质子转移反应中的协同多维量子隧道效应

• 批准号: 5313846
• 负责人: Professor Dr. Jörn Manz
• 金额: --
• 依托单位: Arbeitsgruppe Molekulare Quantendynamik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2001
• 资助国家: 德国
• 起止时间: 2000-12-31 至 2004-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5313846?language=en
• 关键词: Cooperative; multidimensional; quantum; tunneling; proton

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.

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进行研究，该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。在方法论上，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，将研究在隧穿机制中多维质子转移的分子支架的重原子运动的作用。这包括识别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，因为它们可以发生在双（或多）质子转移反应中。