Molecular dynamics is an essential branch subject in modern chemistry. Despite that great breakthroughs on experimental techniques have been made and one can distinguish deep in state-to-state reaction level, the dynamical processes are still not clearly understood. The theoretical researches on molecular dynamics can provide the experiments with instructive proposals. By doing these researches, the mechanism of many elemental reactions in quantum level is unfold and a vast of dynamical data are able to be obtained.

    A PES of high precise is the foundation for theotical research on molecular dynamics. The construction of an accurate high dimensional PES for large system is still a tough chanllege despite those achievements made in small molecular system. And careful consideration of the non-adiabatic coupling between several electronic states is even more challenging.

    Photodissociation studies the chemical dynamics induced by radiation, which is important in atmosphere, combustion, interstellar. It is an ideal field for investigating molecular dynamcis at high level of precision, providing insights into the detailed mechanism of chemical dynamics on the microcosmic scale. Those mechanisms are significant for chemists to control chemistry reactions at the microscopic level.

    The interaction of molecular species with solid surfaces plays a central role in understanding heterogeneous catalysis. An extensively studied type of elementary surface reactions is the dissociative chemisorption of molecules, which features the surface assisted cleavage of a chemical bond. Despite their simplicity, such processes are important as they are often the initial and sometimes rate-limiting step in many industrial heterogeneous processes such as steam reforming and Fischer-Tropsch synthesis. Therefore, it is of great significance for the development of catalytic models and the design of highly efficient catalyst to understand the microscopic mechanism.