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.
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.
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.
分子轨道法对木素磺酸模型物的计算结果进一步证实了以上结论。
The result is confirmed by the molecular orbital calculations on model compound structures of lignosulfonates.
在计算中使用了一种新的试探函数，其行列式部分由以类氢函数为基的定域分子轨道组成。
A novel tri-al function has been employed in the calculation, its determinant being composed of the localized molecular orbitals on the basis of the hydrogen-like functions.
计算中，用半经验方法确定了分子轨道系数。
The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.
计算结果指出：在近地轨道选择合适的分子屏参数，可以在极高真空环境下加工超纯材料。
It is shown selecting suitable parameters of molecular shield on low-earth orbit, we can process super pure materials in extreme high vacuum.
采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock(CPHF) method.
本论文的工作是通过第一性原理计算，结合分子轨道理论和半导体理论等对金刚石和氮化锌半导体电子材料的相关性质进行探索和研究。
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory.
根据分子轨道理论，煤中低分子化合物的氧化自燃反应发生在电荷密度较大的原子部位，计算得到了煤有机质中低分子化合物发生氧化自燃反应的活性点。
According to the molecule orbital theory, the oxidation spontaneous combustion reaction of the low molecular compound in coal takes place at the atoms which charge density is thick.
计算了NO分子各个轨道上的占有数，发现其电荷转移情况与CO在过渡金属表面吸附的情况相似。
It is evident from our results that the charge transfer between adsorbed NO and substrate is similar to CO adsorption on transition metal.
分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法 ，显然这一方法可以应用于价键方法中 。
The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.
分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法 ，显然这一方法可以应用于价键方法中 。
The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.
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