二套基组的理论优化表明，三个吡啶甲酸分子都具有平面的平衡构型。
Theoretical optimizations with both basis sets show that the equilibrium geometries of the three picolinic acid molecules are completely planar.
得到了链长不等的两种链状分子在固体表面附近的总链节浓度与吸附构型浓度的平衡分布。
The segment distribution and configuration distribution of two unequal length chain molecules at equilibrium are obtained.
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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