It is an important way in QSAR/ QSPR study of organic chemicals that the parameters of molecular structure, such as Molecule Orbit Energy, Atomic Charge Density, Polarizability and Molecule Net Charge, are calculated in quantum chemistry method. 通过对化合物进行量子化学计算,可以获得有关分子的电子结构和立体结构信息,如分子轨道能、原子的电荷密度、极化率以及分子的静电荷等。
The core polarization effects in atomic polarizability calculations 原子极化率计算中的核实极化效果
In the report pointed out that accepts in atomic excited state-Ryder condition to have negative polarizability. 报道中指出,纳原子中的激发态&Ryder态具有负的极化率。
The theory of THz-wave generation from maximal atomic coherence between energy levels which are forbidden transition in alexandrite is deduced based on the enhancement of nonlinear polarizability in the process of electromagnetically induced transparency. 基于电磁感应透明过程中非线性极化率增强理论,推导了在紫翠宝石晶体中基于原子在禁戒跃迁能级间的最大相干性频率下转换产生THz波的理论。