大气中农药乙酰甲胺磷水解机理的量子化学研究

摘要

运用Gamess和wxMacmolplt程序，在RHF/6-311G基组水平上对农药乙酰甲胺磷在大气中的水解机理进行了量子化学计算。结果表明，乙酰甲胺磷的水解过程可以有C-N、P-O、P-N、P-S四个水解通道，按照这四个水解通道进行水解的难度依次为：C-N < P-S < P-N < P-O，且温度降低，水解速度加快。%A quantum chemistry calculation for the hydrolysis mechanism of acephate pesticide in atmosphere is performed using Gamess and wxMacmolplt programs with RHF/6-311G basis sets. The results show that there are four hydrolysis channels, which is C-N,P-O,P-N and P-S, respectively. In these hydrolysis channels, the C-N is the easiest one and the hydrolysis speed becomes faster as the temperature reducing.