摘要
用CBS—Q和G3MP2方法计算了气态多硫化氢的热动力性质。结合等键反应计算出了9种多硫化氢在298K下的标准生成焓。并且在已有的振动频率上，用统计力学方法计算了O～4000K下的热容和熵。通过计算发现生成焓与已有的试验数据高度一致，随着化合物链的增长，生成焓几乎呈线性增长，但H2S3分子的生成焓却突然减小。
Thermodynamic properties of gaseous polysulfanes were calculated using CBS-Q and G3MP2 abinitio theoretical methods. The standard enthalpies of formation at 298 K were cal- culated accurately using the designedisodesmic and isogyric reactions. In addition, the heat ca- pacities and entropies in the temperature range 0~4 000 K have been computed by means of statistical mechanics with the vibrational frequency from MP2 calculation. The calculated en- thalpy of formation using G3MP2 is found to agree well with theexperi-mental value. With the chain length increasing, the heat of formation （HOF） for polysulfanes increases approximately linearly, but with a sudden decrease at H2S9.
出处
《金陵科技学院学报》
2016年第1期39-43,共5页
Journal of Jinling Institute of Technology
基金
金陵科技学院博士启动基金(jit-n-201316)
金陵科技学院国基孵化科研项目(jitgjfh-201504)
