本文通过FT-IR,溶解热和从头计算分子轨道法,对含三氢集团的分子(丙酮、乙酸甲酯、二甲基亚砜等)分子间的相互作用做了研究。在所研究的体系中,计算表明在甲基3个氢原子的中心方向有一个正电势区。它导致负电集团红外吸收带频率位移,溶解热的数据进一步说明三氢集团的集体效应。 In this paper, intermolecular interactions between molecules containing trihydrogen radicals (acetone, methyl acetate, dimethylsulfoxide and the like) have been studied by FT-IR, solution heat and ab initio molecular orbital method. In the system studied, calculations show that there is a positive potential region in the center of the three hydrogen atoms of the methyl group. It leads to the frequency shift of the IR band of the negatively charged group, and the data on the heat of solution further illustrate the collective effect of the THH group.