摘要
在B3LYP/6-31G理论水平上对环氧乙烷、乙烯和乙醛分子进行了构型优化,计算了三个分子在Titan大气条件下的频率、绘制分子的红外振动光谱.对环氧乙烷分子的红外振动频率进行了理论归属,与Titan大气模拟实验的结论相比较,发现量子化学理论计算结果与模拟实验结果基本一致,而且,量子化学理论计算结果与环氧乙烷红外光谱的实验值也符合较好.并进一步分析比较了与环氧乙烷分子的红外谱线很相似的乙烯分子的谱带特征和频率归属以及环氧乙烷的异构体乙醛分子的谱带特征和频率归属.结果表明Titan大气中存在环氧乙烷分子的可能性是很大的.
The structures and vibrational frequencies of oxirane, ethylene and acetaldehyde are investigated by means of the B3LYP/6-31G＊ method acording to Titan＇s atmosphere and pressure. Infrared spectrum of oxirane, ethylene, and acetaldehyle have been drawn respectively. The calculated frequencies of oxirane were in goog agrement with the experimental values and the experiment was designed to simulated the upper atmosphere of Titan. Results showed that the infrared spectrum of oxirane is indeed hidden by that of ethylene. Analysis of the calculated values and experimental spectra could identify the spectrum of oxirane from that of ethylene. So, we considered that the possibility of the existence of ethylene oxide （oxirane） is tremendous in the Titan＇s atmosphere.
出处
《河西学院学报》
2006年第5期28-31,共4页
Journal of Hexi University
