用ab initio分子轨道理论研究和确定HF对乙烯分子型加成反应的可能途径.考虑了二种可能的反应机制.其一为经过一个四中心过渡态,顺式加成途径.另一为经过一个垂直过渡态(HF 分子轴垂直于 C=C 双键并在其中点上方).得到了二维反应位能面并计算了活化能.计算结果表明,第一种机制(经过四中心过渡态)是可能的反应途径,计算的 The ab initio molecular orbital theory is used to study and determine the possible routes for the addition of HF to ethylene. Two possible reaction mechanisms are considered, one of which is through a four-center transitional state with cis-addition and the other is via A vertical transition state (HF molecular axis perpendicular to the C = C double bond and above its midpoint). The two-dimensional reaction potential energy surface is obtained and the activation energy calculated. The results show that the first mechanism (through the four-center transition state) Is the possible route of response, calculated