Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution(using SCRF model).

• 对咪唑-1-乙酸中性分子和两性离子分别在气相及水溶液中（采用SCRF模型）进行了从头算，探讨了溶剂和基组对体系几何结构和相对稳定性的影响。