分子几何构型和振动基频对计算条件不太敏感，总能量和键能对计算结果较敏感。
The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions, while the total energy and bond energy are pretty sensitive.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
着重研究5 -甲氧基吲哚、5 -甲基吲哚和5 -氯吲哚的稳定几何构型和分子中各原子上的电荷分布。
We mainly study stable molecular geometries and atomic charge distributing of 5-methoxy indole 5-methyl indole and 5-chlorin indole.
计算出价层电子对数，得到电子对的几何排布，从而判断出分子的几何构型。
By calculating the number of valence electron shell, we can gain the geometry array of the electronic pair, and then judge the molecular structures.
计算结果表明，氟代和氯代磷杂硫烯酮为累积双烯结构，磷杂硫烯酮的异构体含CP三键，所有分子都具有弯曲几何构型。
The results of calculation show that fluophosphathioketene and chlorophasphatioketene presents cumulative double bonds, isomer presents C(P)triple bonds, all of molecules have a trans-bent geometries.
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.
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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