本文运用理论量子化学方法研究拜高杀虫剂与甲酸(最简单的腐植酸官能团的模型化合物)的相互作用。结果表明,拜高与甲酸二者以氢键形成复合体,其复合体主要分为两类:(1)分子间距离r=3.4?,分子间存在强静电作用,键能ΔE=67.2kJ/mol,从拜高转移至甲酸的电荷CT=0.0062e。(2)当拜高分子的酰胺与甲酸两个平面处于垂直位置时,分子间距离r=2.8?形成较弱的复合体,当从拜高转移至甲酸的电荷CT=0.0015e,键能和偶极距分别减少为39.1kJ/mol和7.5D。 In this paper, the theoretical quantum chemical method is used to study the interaction of WPS with formic acid, the model compound with the simplest humic acid functional group. The results show that Baigao and formic acid form hydrogen bonds, and their complexes are mainly divided into two types: (1) the intermolecular distance r = 3.4 ?, the strong electrostatic interaction between molecules, the bond energy ΔE = 67.2kJ / mol, transferred from Baigao to formic acid charge CT = 0.0062e. (2) When the macromolecule amide and formic acid are in vertical position, the intermolecular distance r = 2.8 ° forms a weaker complex. When the charge transferred from Baigao to formic acid is equal to 0.0015e, the bond energy and Dipole distances were reduced to 39.1 kJ / mol and 7.5D, respectively.