量子化学计算及其衍生物的环氧化结果支持这一结论。
The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
结合紫外光电子能谱实验和量子化学计算方法研究了三氯化碘的电离能。
By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied.
在量子化学计算基础上，进一步对其键级、键长等结构参数进行了分析。
On the basis of quantum chemical calculation, the bond order, length and other structure parameters are further analyzed.
本文使用AM 1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.
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。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
在有机污染物的结构活性关系研究中，量子化学计算是获得分子结构参数的重要途径。
Usually quantum chemical calculation is an important way to get structural parameters of specific molecules in study of the structure-activity relationship of organic pollutants.
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.
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。
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.
红外光谱分析在吸附复合物上发现了十二烷基磺酸铝的生成，证实了量子化学计算结果。
The infrared spectrum analysis showed that aluminum dodecyl sulfonate was found on the absorption compound, thus verifying the results of quantum chemistry calculations.
此外我们的研究还表明，NMR的量子化学计算为天然产物的结构鉴定提供了一种新的工具。
This work shows that the quantum chemistry study of NMR can serve as a promising tool in aiding structural assignment of natural products.
伏安曲线和量子化学计算分别用来研究方铅矿表面的阳极氧化和氧化过程中电子转移的微观机制。
The surface oxidation of galena and the micro-process of electron transfer involved in the oxidation have been stu died through voltammetry and quantum chemical 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。
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、亲固能计算以及能带结构分析等方法探讨了焦性没食子酸对硫化矿物的抑制机理。
The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy band structure.
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。
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.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
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。
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.
量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
本论文采用量子化学计算方法研究了过氧自由基(RO_2和HO_2)的大气化学反应及自由基化学放大过程中的水效应。
In this thesis, the peroxy radical (HO_2 and RO_2) atmospheric chemistry reaction and radical amplifier chemistry water effect have been investigated with the theory method.
量子化学计算的一大优势在于它可以先于实验来预测物质的性质或实验上至今无法测得的一些物理量及无法观测到的反应过程。
One of the Holy Grails of quantum mechanical calculation is to predict properties of matter prior to experiments, to examine the physical properties or processes that are inaccessible by experiments.
采用量子化学计算方法，用RHF／AM1方法优化其构型，用RHF／CIS方法计算其电子光谱，计算结果与实验值基本吻合。
Their geometric configurations have been optimized by RHF/AM1. Their electronic spectra have been calculated by RHF/CIS. The calculated results are essentially consistent with experimental values.
本文通过对B—DNA分子中互补碱基对A—T、G—C水合作用的量子化学计算以及最优化处理求得了它们水合作用的最优配位模式。
The optimal co-ordination mode for the hydration of complementary bases G-C, A-T in B-DNA molecule has been derived by using quantum chemical calculations and empirical potential energy functions.
量子化学计算机模型已经建立，这是一种十分强大的技术手段，可让化学工程师制造出某种设备，以达到从原子水平上控制化学反应的目的。
Powerful tools such as quantum-chemical computational models allow chemical engineers to build structures that can control reactions at the atomic level.
上述结果首次用模型簇和计算量子化学方法进行了解释。
The results are first elucidated by model cluster method and computational quantum chemistry method.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
量子化学的计算证明了上述结论的正确性。
The quantum chemical calculation verifies the validity of the above conclusion.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
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。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
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