我准备将原子轨道组合起来，进行分子轨道计算，这个过程还需添加一些系数。

I am going to sum up the atomic orbitals that go into the molecular orbital, and they are going to have some coefficients.

youdao

在B3LYP/ 6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。

On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.

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利用分子的闭合轨道理论和分区自洽的迭代方法，首次从理论上计算了NO分子在强磁场中的回归谱。

Using molecular closed orbit theory and the region splitting and consistent iterative method, we firstly compute the recurrence spectra of NO molecule in strong magnetic field theoretically.

youdao

I am going to sum up the atomic orbitals that go into the molecular orbital, and they are going to have some coefficients.

我准备将原子轨道组合起来,进行分子轨道计算，这个过程还需添加一些系数。

麻省理工公开课 - 固态化学导论课程节选