氢迁移反应过程在化学和化学生物学领域是至关重要的，但目前人们对这种过程的认识还很不够。我们最近通过精确全维量子计算发现存在亚乙烯基-乙炔氢迁移单量子态，这是一种在乙炔和亚乙烯基区域都有很大且相近的几率密度分布的离域“振动”单量子态。本项目拟对这种单量子态及相互作用开展深入系统的量子力学研究，也拟将类似研究扩展到其它重要氢迁移体系(如HFCO和C3H4O2)，将使用我们发展的高效量子力学方法及并行化的计算程序。可望获得对氢迁移过程的更准确的量子动力学认识，和发现若干新奇量子效应。将在高精度从头算势能面和量子动力学的层次上，阐明氢迁移单量子态现象的特征和规律，并解释和指导相关的实验。研究结果不仅具有显著的学术意义，而且对于揭示亚乙烯基-乙炔等异构体系的本质特征，在单量子态水平上理解氢迁移过程的机理具有重要的价值。

H-migration is of vital importance in the field of chemistry and chemical biology, but this kind of process remains poorly understood. In our recent accurate full-dimensional quantum mechanical calculations, we found that there exists vinylidene-acetylene H-migration single quantum-state, which is a kind of delocalized "vibrational" quantum-state. It has large and similar probability density distributions in the regions of acetylene and vinylidene. The project intends to study this single quantum-state and its interaction deeply and systematically using quantum mechanical methods, and also to extend the similar studies to other H-migration systems (such as HFCO and C3H4O2). We will use the highly efficient quantum mechanical methods and parallel computing programs developed by us. It is expected that we will acquire more accurate quantum dynamical understanding of H-migration processes, and find a few novel quantum effects. At the highly accurate ab initio potential energy surface and quantum dynamical level, we will elaborate the characteristics and laws of the H-migration quantum-state phenomenon, and give the interpretation and guidance for the relevant experiments. The findings not only has academic significance, but also has important values in revealing the essential characteristics of isomerizing systems like vinylidene-acetylene and understanding the mechanisms of H-migration processes at the single quantum-state level.