... Molecular geometry optimization 分子结构优化 equilibrium molecular geometry 平衡几何构型 Trigonal pyramidal molecular geometry 三角锥形分子构型 ...
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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.
讨论了斜拉桥几何非线性对初始平衡构型的影响。
The effect of large deflection on the initial equilibrium configuration is studied.
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