多氢转移过程在很多化学和生物反应中都很重要，例如，双氢转移体系甲酸二聚体由于可以作为DNA碱基对的模板，具有重要的研究价值。本项目将发展申请者课题组建立的高效非含时量子力学方法和算法，并应用于研究多氢转移、隧穿分裂等重要问题。其中,将会首次实现对甲酸二聚体等模板体系中多氢转移速率和隧穿分裂的高精度全维量子力学计算。也将研究水团簇中的多氢转移的隧穿动态学，并解释相关的实验。研究结果不仅具有显著的基础理论价值, 而且对于揭示多氢转移过程的本质特征, 获得对典型多氢转移体系中反应机理的量子力学新认识具有重要的意义。

Multiple hydrogen transfer processes are important in many chemical and biological reactions, such as the formic acid dimer which possess the multiple hydrogen transfer process and can be used as a template for DNA base pairs, so it has important research significance. In this research project, we will further develop the highly efficient time-independent quantum dynamical method and algorithm established by the applicant’s team, and we will apply this method to study some important issues such as hydrogen transfer, tunneling splitting and so on. In the project, we would accomplish the high-precision full-dimensional quantum mechanical calculation of the multiple hydrogen transfer rate and tunneling splitting in model systems like the formic acid dimer for the first time. We would also investigate the intermolecular hydrogen transfer and tunneling splittings in water clusters and explain the related experimental phenomena. The research results not only have fundamental academic significance but also have important values in revealing the essential characteristics of the hydrogen transfer processes and acquiring novel quantum dynamical insights of the reaction mechanisms in the typical hydrogen transfer systems.