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 show that the equilibrium geometries of the three picolinic acid molecules are planar.
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.
将模型势函法和MNDO方法结合起来，得到了顺、反甲酸分子的完整力场。
The complete force fields of the cis and trans isomers are determined by the method of determining force field combining model potential function method with MNDO method.
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