supermolecule approach

英

美

网络超分子方法

CNDO/ 2 and supermolecule approach coupled with regression analysis was used to study seven hydration model selected. The best hydration model which can simulate the substituted acids in aqueous solution was determined.
应用量子化学理论、超分子方法和CNDO／2计算方法，结合回归分析，对所选的7种模型进行量化计算，从中得出能模拟水溶液中羧酸的最佳量化计算模型。
In this paper, CNDO/ 2 and supermolecule approach were used to study the relationship between electronic structures and the substituted group effect for substituted acetic acids in aqueous solution.
本文应用量子化学理论、超分子方法和CNDO／2计算方法，结合回归分析研究水溶液中取代乙酸的取代基效应与分子的电子结构的关系。并分析在水溶液中取代基效应被削弱的原因。
The intermolecular potential energy surface for HeLi_2 has been calculated by supermolecule method and CCSD ( T) approach with a large basis set.
采用超分子单双迭代耦合簇CCSD（T）方法和大基组，计算得到了He-Li2体系基态的全程势能面。