量子化学研究多硫化氢的热动力学性质（英文）  

Quantum Chemical Predictions of the Thermodynamic Properties of Polysulfanes

作　　者：许传秀[1] 王昊[2] 冯乐[2] 孙树瑜 

机构地区：[1]金陵科技学院公共基础课部,江苏南京211169 [2]金陵科技学院国际教育学院,江苏南京211169 [3]阿卜杜拉国王科技大学,吉达图沃239556900

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)

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.

关 键 词：多硫化氢 CBS-Q G2MP2 生成焓 

分 类 号：O613.51[理学—无机化学] O642[理学—化学]