应用Gaussian程序对顺反二氟乙烯稳定性的探究

Study on the Stability of Cis and Trans Isomers of Difluoroethylene by Gaussian Program

在化学教学过程中，应用Gaussian计算程序，对顺反二氟乙烯的能量进行对比，发现两者相似。进一步探究发现，二氟乙烯的稳定性不仅受空间住阻、静电斥力大小影响，而且还与CH—CF^＊分子轨道间的电子离域有关。通过在教学中应用Gaussian程序，对化学问题进行相关深入计算，有利于培养学生严谨的学习精神与实事求是的探究学风。

In the process of chemistry teaching, Gaussian program has been used to compare the energies of cis and trans isomers of Difluoroethylene. The resuh shows that the energies of them received in experiment are close. A further study finds that the stability of Difluoroethylene is affected not only by steric hindrance and electrostatic repulsion, but also by electronic delocalization of CH - CF ＊ molecular orbital. By Gaussian program, we could deeply calculate chemistry problem. It helps to nurture students＇attitude of rigorous scholarship and seeking truth from facts.