A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
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DOI：
10.1063/1.474671
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发表时间：
1997-08-22
影响因子：
4.4
通讯作者：
Tomasi, J
中科院分区：
文献类型：
--
作者：
Barone, V;Cossi, M;Tomasi, J
本文提出了一套在连续溶剂化模型中确定球原子半径的规则。该程序适用于计算的水化fiee能量的分子含有H，C，N，O，F，P，S，Cl，Br，和I在计算水平（Hartree-Fock与中等大小的基组），允许研究相对较大的系统。优化的半径减少的平均误差相对于实验溶剂化能量低于0.20千卡/摩尔的一组43中性溶质和约1千卡/摩尔的27个离子。此外，正确的趋势是观察同系物系列的溶剂化能，如系列氨-三甲胺，这是不正确的再现通常的溶剂化模型。(C)1997年美国物理学会。
A set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented. The procedure is applied to compute the hydration fi ee energy for molecules containing H, C, N, O, F, P, S, Cl, Br, and I at a computational level (Hartree-Fock with a medium size basis set) allowing the study of relatively large systems. The optimized radii reduce the mean error with respect to the experimental solvation energies below 0.20 kcal/mol for a set of 43 neutral solutes and around 1 kcal/mol for 27 ions. Moreover the correct trends are observed for the solvation energies of homolog series, like the series ammonia-trimethylamine, that are not correctly reproduced by usual solvation models. (C) 1997 American Institute of Physics.