半经验分子轨道方法计算吸附分子几何构型的可靠性

A Reliability Estimation for Semiempirical MO Calculations of the Structures of Adsorbed Molecules

运用半经验分子轨道AM1方法计算了金刚石（111）面上乙炔吸附分子的几何构型，通过与相似结构的丙烯分子实验参数的比较，分析论证了半经验分子轨道方法用于碳氢化合物吸附分子几何构型计算的可靠性．

Semiempirical molecular orbital (MO) AM1 method was used to calculate geometric structures of mono-acetylene and double-acetylene molecules adsorbed on the diamond (111) surface. The reliability of AM1 semiempirical MO method applied to calculate the molecular structures of hydrocarbon adsorbates is proved by comparing the calculated results of the adsorbed acetylene molecule with the experimental parameters of a propene molecule whose structure similar to that of an acetylene molecule.