中文摘要：

密度功能的理论(DFT ) 计算为中立、两性离子的 glycine-(CH3OH ) 的结构被报导 n 在哪儿 n = 16。有 16 个甲醇分子的中立、两性离子的 glycine 的簇的起始的几何学充分在 B3LYP/631+G 被优化 * 理论的水平。最低精力配置被定位，他们的氢契约结构被分析。理论预言表明甲醇喜欢近为小簇找到羧基的酸组(n 3 ) 当有衔接酸和氨基的组的甲醇的配置是喜爱的在里面时，与中立表格，两性离子的表格聚类。当在簇的甲醇分子的数字到达五和六时，二张表格趋于是 isoenergetic。

英文摘要：

Density functional theory （DFT） calculations are reported for the structures of neutral and zwitterionic glycine-（CHaOH）n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-6 methanol molecules are fully optimized at B3LYP/6-31＋G^＊ level of theory. The lowest energy configurations are located and their hydrogen bond structures are analyzed. Theoretical prediction reveals that the methanols prefer to locate near the carboxylic acid group for the small clusters （n_〈3） with the neutral form while the configurations with the methanols bridging the acid and the amino group are favorite in the zwitterionic form clusters. When the number of the methanol molecules in the clusters reaches five and six, the two forms tend to be isoenergetic.