中文摘要：

采用多面体表面模拟溶质空腔, 讨论了溶剂效应计算中近似积分方法和解析积分方法的平行性和收敛性. 我们发现： 对所研究的 40 个中性分子, 近似方法和解析方法之间的平行性较好; 但是, 对于 20 个正离子和27 个负离子, 当溶质空腔分别为 0.002 和 0.001 a.u.的等电荷密度面时, 近似方法和解析方法之间的平行性较差,因此, 近似方法的可靠性不一定有保证. 我们还发现当多面体的表面无限趋近空腔的表面时, 不管采用何种多面体序列, 近似方法和解析方法的基态总能量都基本趋向同一极限值.

英文摘要：

The parallelism and convergence of the approximate and analytical integration methods on solvation effect calculation were investigated by simulating the solute cavity with polyhedrons.We find that these two methods have excellent parallelism for the 40 neutral molecules studied.The parallelism is poor for the 27 anions and 20 cations studied as the cavity is the 0.001 and 0.002 a.u.isodensity contours.The accuracy of the approximation method is,therefore,not guaranteed.We also find that despite the type of polyhedron used to simulate the cavity,the ground state electronic energies of the solute molecules calculated by the above two methods converge to nearly the same limit as the faces of the polyhedrons approach infinity.