用量子化学方法，研究甲醇脱水的反应性。
Quantum chemistry method is used to study the reactivity of the methanol dehydration.
用量子化学方法 ，研究甲醇脱水的反应性 。
Researches in synthesis of anhydrous formaldehyde via methanol dehydrogenation;
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.
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质。
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method.
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。
So studying the mechanism of the reaction by using the method of quantum chemistry calculation is of great significance.
量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。
To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.
本文以三个例子，分别介绍了用量子化学方法求得有机反应的中间体、过渡态和反应途径的方法。
Three examples are cited for illustration of theoretical methods used by the present authors for calculating the intermediate, transition state and reaction path of organic reaction.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
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.
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.
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.
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.
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.
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.
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。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变。
The electronic structure of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies and optimized configuration for products were obtained.
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。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
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.
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.
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.
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.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
采用量子化学从头算CASSCF和CASPT 2方法对邻氯甲苯在低激发态上的光解机理进行了理论研究。
The photodissociation mechanism of o-chlorotoluene on the low-lying electronic states has been investigated with the use of the CASSCF and CASPT2 techniques.
采用量子化学INDO方法计算了系列物的电子结构，依据计算结果讨论了生物化学中高能磷酸键的本质。
The electronic structure of the series are calculated by INDO and the nature of high energy P—O bond in biological chemistry is discussed.
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。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
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.
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.
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.
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.
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