CAJ | 학술논문

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。
운용Gamess화wxMacmolplt정서，재RHF/6-311G기조수평상대농약을선갑알린재대기중적수해궤리진행료양자화학계산。결과표명，을선갑알린적수해과정가이유C-N、P-O、P-N、P-S사개수해통도，안조저사개수해통도진행수해적난도의차위：C-N < P-S < P-N < P-O，차온도강저，수해속도가쾌。
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.