We now show how to calculate molecular dipole moments from wave function.
我们现在说明如何从波函数来计算分子的偶极矩。
The transition dipole moments of two compounds were determined, the measured value being 7.
测定了化合物的跃迁偶极矩 ，并研究了化合物的溶致变色效应。
The free energy of solvation is well correlated with the dipole moments of 2 thioxanthine tautomer.
水溶剂化自由能与异构体的气相偶极矩存在相关性。
The dipole moments were the common factors of formal potential and anthelmintic activity of phenothiazines.
偶极矩不仅影响吩噻嗪的式电位而且影响其驱虫活性，是两者的共同因子。
The Gibbs free energy of solvation is well correlated with the differences of the dipole moments between the gas and aqueous phases.
溶剂化吉布斯自由能与异构体在两相中偶极矩之差存在相关性。
Crystal structure data of 15 iron-magnesium (Fe-Mg) tourmalines have been collected and their intrinsic dipole moments have been calculated.
收集了15种铁—镁电气石的晶体结构数据，计算了固有电偶极矩，分析了铁—镁电气石的固有电偶极矩与铁含量、价态及分布的关系。
Conclusion the dipole moments may be the molecular structural key linkage between formal potential and anthelmintic activity of phenothiazine.
结论偶极矩可能是吩噻嗪驱虫活性与其式电位相关的分子结构因素。
The sorptive capacity was found related to temperature and pressure of vapors, dipole moments of vapor molecules, purity of the samples, the crystallinity of the minerals;
发现气体吸附量与气体温度、蒸汽压、气体分子偶极矩、样品纯度、矿物结晶度有关；
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
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