本论文应用理论与计算化学方法较系统地研究了硝胺类高能材料的分子间相互作用。
In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.
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.
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.
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.
反应级数的确定在化学动力学研究中非常重要，现给出了利用计算机和用微分法确定反应级数的方法。
Determination of reaction series is very important in the chemical reaction kinetics. How to determine the reaction series by differential method on computer is introduced in this paper.
本文利用红外光谱理论和计算机技术研究了一种全自动检测化学产品用料真伪的方法。
An automatic detection method for identifying the materials of chemical products is studied making use of infrared spectrometry theory and computer technology.
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.
相似性模型在化学诸多领域的广泛应用激发了许多研究者努力探求分子相似性更中肯的计算方法。
The usefulness of similarity models in many fields of chemistry stimulated a number of the researchers to make great efforts on finding relevant definitions of molecular similarity.
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.
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.
并结合火成岩特殊的化学组成和岩石孔隙结构特征，进行了有关物性参数计算方法研究。
Combining the special chemical composition and rock texture characteristic, models of reservoir porosity calculation are set up.
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.
随着计算化学方法不断完善和计算机技术迅猛发展，计算化学在化学研究中占有越来越重要的地位。
Along with the perfect of computational methods and the rapid development of computer technology, computational chemistry had become more and more important in modern chemistry.
运用最小自由能原理，研究了超高温热化学烧蚀的计算方法。
The principle of minimum free energy method was analyzed. The calculation method of thermal chemical ablation was studed.
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.
本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。
The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
运用TDDFT、ZINDO、INDO/S三种量子化学理论方法，对卟吩的单线垂直激发态进行了理论计算与归属研究。
The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT, ZINDO and INDO /S.
运用TDDFT、ZINDO、INDO/S三种量子化学理论方法，对卟吩的单线垂直激发态进行了理论计算与归属研究。
The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT, ZINDO and INDO /S.
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