The effect of different bisphenol A (BPA) contents on the properties of novolac resins was studied by microwave synthesis method, and the molecular structures of the resins were analyzed.
在微波合成的基础上，研究不同双酚A（B PA）加入量对热塑性酚醛树脂性能的影响，并对树脂的分子结构进行分析。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
All of the above macroscopic properties can be calculated from the basic informations about the atomic and molecular structures, radiation transition probabilities and interatomic potentials.
上述这些宏观性质，可以从原子分子结构，辐射跃迁几率和原子间相互作用势等基本参数求出。
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