基于单中心多极展开的可转移H2O相互作用势：SCME
A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME
摘要：
提出了一种描述水分子间相互作用的可转移势能函数。静电相互作用的描述严格使用多极展开。每个分子仅使用一个膨胀中心以避免单极子的引入。这种单中心的方法原来收敛，并与从头计算进行时，包括十六极密切的协议。偶极和四极极化率都包括在内。静电相互作用以及分散相互作用中的所有参数均来自单个水分子的从头计算或实验测量。排斥的相互作用的一部分参数化，以适应从头计算的小水团簇和冰Ih的实验测量。用参数化的势函数模拟了液态水，计算结果与实验结果吻合较好，甚至优于用某些适合液态水的点电荷势函数模拟的结果.新的凝聚相相互作用势的评估是快速的，因为点电荷不存在，相互作用可以在一个很好的近似，在有限的范围内被截断。
英文摘要：
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid the introduction of monopoles. This single center approach turns out to converge and give close agreement with ab initio calculations when carried out up to and including the hexadecapole. Both dipole and quadrupole polarizability is included. All parameters in the electrostatic interaction as well as the dispersion interaction are taken from ab initio calculations or experimental measurements of a single water molecule. The repulsive part of the interaction is parametrized to fit ab initio calculations of small water clusters and experimental measurements of ice Ih. The parametrized potential function was then used to simulate liquid water and the results agree well with experiment, even better than simulations using some of the point charge potentials fitted to liquid water. The evaluation of the new interaction potential for condensed phases is fast because point charges are not present and the interaction can, to a good approximation, be truncated at a finite range.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
