量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。
Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.
计算了斜磁场作用下量子双阱的能谱，给出了其最近邻能级间距分布和谱刚度。
The energy spectra in the double well subjected to a tilted magnetic field is calculated. The distribution of energy level spacing and the spectra rigidity are given.
运用解析方法对量子点的结构进行分析，通过对积分核函数进行计算，可以得到各种量子点结构的应力应变分布。
An analytical method based on Green's function for calculating strain filed in quantum dot structures of arbitrary shape was presented.
数值计算结果表明，杂质结合能不仅依赖于电子有效质量和材料的静态介电常数，而且对没有外加势场时量子阱中电子几率密度的空间分布也很敏感。
The numerical results show that the binding energy depends on not only the effective mass and dielectric constant but also the spatial distribution of the electron probability density.
数值计算结果表明，杂质结合能不仅依赖于电子有效质量和材料的静态介电常数，而且对没有外加势场时量子阱中电子几率密度的空间分布也很敏感。
The numerical results show that the binding energy depends on not only the effective mass and dielectric constant but also the spatial distribution of the electron probability density.
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