论文标题
对双酚A和磷酸的优化研究以生产聚碳酸酯的概念研究
Ab initio study on optimization of bisphenol A and phosgene to manufacture polycarbonate
论文作者
论文摘要
几何优化对于在许多实施中制造和设计材料都是重要的。因此，优化方法的选择对于轻松解决问题具有相当大的意义。在这项工作中，使用具有不同基集的Hartree-fock方法优化了生产聚碳酸酯的双苯酚A和Phosgene的基态几何形状。将双酚A和磷酸化的优化结果与理论和实验数据进行了比较。获得的优化结果已表明我们的数据与文献和实验数据一致。
Geometric optimization is played an important to manufacture and design materials in many implementations. Therefore the choice of optimization method is of considerable significance to easily solve the problems. In this work, the ground state geometries for bisphenol A and phosgene that manufacture polycarbonate have been optimized using the Hartree-Fock method with different basis sets. The optimization results for bisphenol A and phosgene are compared with theoretical and experimental data. The obtained optimizations results have been shown that our data are in agreement with the literature and experimental data.
