quantum-chemistry calculation 量子化学计算 quantum chemistry calculation method 量化计算方法 semi empirical quantum chemistry calculation 半经验量子化学计算 .
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quantum chemistry calculation 量子化学计算 ; 量化计算 ; 量子化学
quantum chemistry calculation method 量化计算方法
semi empirical quantum chemistry calculation 半经验量子化学计算
quantum chemistry ab initio calculation 量子化学从头计算
calculation of quantum chemistry 量子化学计算法
At last, thermal behavior of some compounds are discussed by TGA diagrams.3. Performing quantum chemistry calculation to evaluate their bonding properties.
3．还利用量化计算探讨一些化合物的成键和电子结构特征。
参考来源 - 有机—磷钼酸盐簇合物的合成、结构和光谱研究·2,447,543篇论文数据，部分数据来源于NoteExpress
Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation.
通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
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