Development of highly accurate Multi-Component Molecular Theory and its application

我们发展了高度精确的多组分分子理论，如多组分量子蒙特卡罗和从头算路径积分分子动力学。将多组分量子蒙特卡罗方法应用于某些正电子化合物，得到了其最低变分能。对M+(H3O2-) （M=Li, Na， K）进行从头算路径积分分子动力学模拟，分析了反碱金属阳离子M+对低势垒氢键Zundel阴离子H3O2-的结构和动力学的影响。我们的模拟预测了zundell阴离子中的量子质子转移可以与附近的反阳离子运动强耦合。

We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.