Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation.
通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。
The density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
用量子化学计算方法计算了样品的电子态密度。并将计算结果与XPS测试结果作比较。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
用结构化学和量子化学半经验计算方法研究几种典型黄酮类化合物，探讨影响黄酮类化合物抗氧化活性的结构因素。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
According to the quantum chemistry calculations of the mineral it is clear that the results of theory calculation are consistent with the characteristics of mineral's structure.
通过对各种矿物的性能进行大量的理论计算，发现量子化学计算的结果能很好的反映各类矿物的结构性能。
The absorption spectrum by CIS method of quantum chemistry calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验吻合地较好。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
The results of the quantum chemistry calculation of the ligand indicate that the carbonyl and hydroxyl oxygen atoms maybe coordinate to the metal atom, which is consistent with the conjecture by IR.
对配体进行量化计算的结果表明，羰基氧、羟基氧是可能的配位原子，与结构推测结果相吻合。
The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
So studying the mechanism of the reaction by using the method of quantum chemistry calculation is of great significance.
因此采用量子化学方法从理论上详细研究该反应的机理是一件非常有意义的工作。
The chemical structure of YL-2, YL-12, YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
The chemical structure of YL-2, YL-12, YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
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