论文部分内容阅读
用HF ,MP2 及BLYP从头算方法 ,在 6— 31G 基组水平上 ,优化了聚苯乙烯单体基态的平衡几何构型 .主要用BLYP 6— 31 方法研究了氘、氚代聚苯乙烯单体 (DPS ,PST)的正则振动频率、红外光谱强度、C—D键键能 ,并对正则振动模式进行了简单分析 ,同时研究了DPS ,PST单体中温度、压强与熵的关系 .
The equilibrium geometries of the ground state of polystyrene monomer were optimized by using ab initio method HF, MP2 and BLYP at the level of 631G base group. The main experimental data of deuterium, tritiated polystyrene The regular vibrational frequency, infrared spectral intensity and C-D bond energy of DPS and PST were analyzed. The regular vibration mode was analyzed briefly. The relationship between temperature, pressure and entropy in DPS and PST was also studied.