Please help us improve the quality of example sentences! Edit on Github

计算中，用半经验方法确定了分子轨道系数。The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.

方法研究了固体材料中键电荷与键共价性的关系。The relationship between bond valence and bond covalency has been investigated by a semiempirical method.

Other words in sentence

还给出了偶极层电容和电极问射频耦合电容半经验公式。This paper also presented a semiempirical relationship of dipolar layer capacitance and coupling capacitance.

提出的计算凹度的半经验公式，经过实践考验证明具有一定的实用价值。Experimental investigations show that the semiempirical concavity calculation formulation given here are practical.

由此模型算得的穿透距离与広安博之半实验公式的计算结果相当接近。The penetration predicted by this model is fairly close to the result calculated by Hiroyasu's semiempirical formula.

本文使用AM1半经验量子化学计算研究了苯环在PEEK链内的运动。In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.

为了指导试验参数的选择，可根据理论和半经验公式，确定出工艺参数的范围，即爆炸复合焊接性窗口。In order to select process parameters, first the range of parameters is determined by theoretical and semiempirical formula.

Other words in sentence

建筑法规处理这些影响静态现象，并涉及他们的实际情况，通过半经验方程。Building codes treat these effects as static phenomena and relate them to the actual conditions through semiempirical equations.

依据溶质渗透理论，得出了汽、液相传质单元数与传质系数、汽液接触时间、相界面积、物系性质及塔板结构的关联式。Based on the penetration theory, a new semiempirical relationship for the prediction of the number of mass transfer units is given.

即在各种半经验MO方法中，以PM3法最适合预测高能化合物的生成热。Therefore, PM3 method is the best one for predicting heats of formation for energetic materials among the four semiempirical MO methods.

通过分析文献实验数据得出了在整个凝固过程中传热系数与空气隙成反比的半经验耦合表达式。A semiempirical inverse equation was used to characterize the HTC-air gap relation across the whole stages for experimental data from literature.

以前，研究者们常根据现场数据或试验数据，用统计拟合分析方法得出机械钻速的经验或半经验关系式。In the early research, the empirical or semiempirical formulae of the ROP are derived from the laboratory or field data collected by the researchers.

Other words in sentence

理论计算的结果同两种双基推进剂的实验数据对照，证明理论分析是正确的。Results of calculation have been compared with experimental data of two kinds of DB propellants and the semiempirical theory has proved to be correct.

对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.

本文提出了使用半经验半理论方法对山区各气候要素的空间分布进行数学模拟的有效方法。In this paper, an effective method of simulating the distributions of climatic elements in mountainous areas by using semiempirical theory is presented.

首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.

半经验过渡态的优化结构与从头算过渡态的优化结构吻合较好，而半经验活化能与从头算活化能偏离较大。A better agreement is found in the geometry between semiempirical and ab initio transition states, and a greater deviation in the activation energy, in which.

Other words in sentence

对孔型中轧制的力能计算，目前无论是理论模型还是经验、半经验模型，计算结果均偏差较大。Presently, the calculation of rolling force and energy on rolling mill has large enough error no matter what theoretical model, empirical or semiempirical model is used.

通过分析文献实验数据，得出了在整个凝固过程中热传递系数与空气隙成反比的半经验耦合表达式。A semiempirical inverse equation was used to characterize the HTC air gap relation across the whole stages through the analysis of the experimental data of the literatures.

文章提出了一个可加性规则的半经验公式，该方法简单有效，对于电子散射总截面的计算有一定研究价值。A semiempirical additivity rule has been presented. This model is simple but more effective and is of certain value for further research in calculation of total cross sections.