量子化学计算方法

随后介绍了本文用到的几种量子化学计算方法，包括密度泛函理论、组态相互作用方法和全活化空间自洽场方法等等。

Furthermore , some computational methods of quantum chemistry such as density functional theory ( DFT ), configuration interaction ( CI ) and complete active space self-consistent field ( CASSCF ) method are introduced .

量子化学计算方法中的从头计算法（ABINITIO）在理论上最严格，计算结果最精确。近年来，随着计算机运算速度的不断提高，ABINITIO方法已成为国际量子化学计算的主流。

As widely known , ab initio calculation method is theoretically strict due to precise computation results .

本论文采用量子化学计算方法研究了过氧自由基（RO2和HO2）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 .

用量子化学计算方法对O（3P）与C2H2的反应进行了研究。

By means of quantum chemical study , the reaction between O (( ~ 3P )) and C_2H_2 was studied .

本论文采用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）量子化学计算方法讨论了化合物分子结构和发光性能之间的关系。

This paper discussed the relationship between molecular structure and luminescent properties via the density functional theory ( DFT ) and time dependent density functional theory ( TD-DFT ) .

本文利用THz-TDS技术并借助于量子化学计算方法对自然界存在的多种典型糖类和氨基酸类化合物进行了光谱分析。

Aided by quantum chemical calculation , THz-TDS technology has been used to measure and analyse the THz spectra of some typical saccharides and amino acids found in nature .

采用量子化学计算方法&CNDO／2法计算了锐钛矿表面及捕收剂SPA和Copferon的分子轨道，以阐明捕收剂SPA和Copferon对锐钛矿表面的作用活性、判定其中的活性原子或基团。

The mo indexes of anatase , cupferron and SPA are calculated by CNDO / 2 quantum chemistry method in order to elucidate the activity of cupferron or SPA on anatase surface and judge the activeatoms of function group of these collectors .

第一部分综述了本文的立题背景和意义，介绍了定量构效关系（QSAR）研究现状以及QSAR研究的主要方法，并介绍了量子化学计算方法和基本理论。

In the first part of this paper , we introduced the development of computer chemistry and the research actuality of QSAR ( Quantitative Structure-Activity Relationships ), the calculation methods and theories of the quantum chemistry were also introduced .

本文采取AM1半经验量子化学计算方法计算了所有135种PCDFs的生成热和前线分子轨道能量，据此讨论了PCDFs分子光激发和还原脱氯难易程度与分子结构之间的关系。

In this paper , the photo-degradability of all 135 iso-mers of was explored via computing heats of formation and energies of frontier molecular orbitals with AMI semiempirical computational method .

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 .

量子化学计算方法在煤反应性研究中的应用

Application of quantum chemistry calculation to investigation of coal reactivity

生物大分子体系量子化学计算方法新进展

New Advances in Quantum Chemistry Calculation Methods of Biomacromolecular System

随着计算机技术和量子化学计算方法的飞速发展，利用计算机来模拟化学反应正被广泛应用于化学研究的各个领域，并都已取得到了较好的成果。

With the developing of computer technique , quantum chemistry expands faster .

杂多化合物量子化学计算方法的选择

Method Selecting on the Quantum Chemistry Calculation of Heteropoly Compounds

利量子化学计算方法讨论了该缩合反应的机理。

The calculation of the quantum chemistry shows the reaction mechanism of the condensation reaction .

随着分子工程理论和量子化学计算方法的完善，理论研究为实验提供了有力的指导作用，通过对实验的解释提供分子结构和性能关系的信息，为进一步分子设计打下良好基础。

With the perfection of molecular engineering theory and quantum chemistry calculation method , theoretical research provides useful guidance for experiment .

传统量子化学计算方法正广泛应用于研究中小尺度体系的电子结构和各种各样的性质。

Traditional quantum chemistry methods are widely used to investigate the electronic structures and various properties of small-and medium-sized molecular systems .

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 .

量子化学计算方法在煤化学中的应用，已逐步深入到探索煤的结构与反应性之间的关系，逐渐形成了一个新的研究方向。

The quantum chemistry calculation method has been gradually used to study the correlation between coal structure and reactivity in coal chemistry .

本文用现代分子模拟技术，采用量子化学计算方法确定了合成双官能度过氧引发剂的原料；

In this paper modem molecular simulation technology and quantum chemical calculation method are adopted to determine the material for synthesizing difunctional peroxide initiator .

基于电子结构理论的量子化学计算方法，能为我们提供准确的分子构型和能量等信息；

Quantum chemistry calculation methods , which is based on electronic structure theory , can provide us precise information of molecule structure and energy , etc.

本文利用量子化学计算方法，在分子结构水平上研究了硫脲的氧化反应机理，以及硫脲氧化物在水中降解情况。

At the molecular structure , both the oxidation of thiourea and the decomposition of thiourea oxides are studied using DFT method of quantum chemistry calculation .

本文提出了碳纳米管内嵌富勒烯形成碳纳米豆荚之电子结构及总能量的某些量子化学计算方法与结果，提供了有关碳纳米管内多种富勒烯内嵌热力学及内嵌所得碳纳米豆荚之电子结构。

This paper reports total-energy and electronic structure calculations that provide energetics of encapsulation of various fullerenes in carbon nanotubes and electronic structures of resulting carbon peapods .

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 .

本文采用过渡态理论和量子化学计算方法，首次计算得到了甲硅烷裂解反应的速率常数和平衡常数，并对结果进行了讨论。

In this paper , the rate constant and equilibrium constant of the crack reaction of methyl silicane were obtained with the transition state theory and quantum chemistry calculation .

量子化学计算方法越来越多地应用于分析，解释和预测质谱，尤其是串联质谱的结果。

Calculations based on quantum chemistry theory have been used to facilitate the interpretation , prediction and analysis of data obtained in MS , especially results obtained in tandem mass spectrometry .

本论文利用基于分子轨道理论和密度泛函理论的量子化学计算方法，针对当前有关氨基酸和肽相关体系研究的多个代表性方向与重要问题，分别作了详细的理论计算研究。

This dissertation is devoted to the theoretical studies on the conformations and properties of representative amino acid and peptide systems utilizing quantum chemical calculations based molecular orbital and density functional theories .

目前量子化学计算方法已经为处理煤结构提供了一种切实可行的研究手段，这种方法的关键在于选择和构建合理的煤结构模型。

The method has gradually formed a new research branch , and provided a feasible scheme for dealing with coal structure . How to choose and build an appropriate coal structure is a key issue for the application of quantum chemistry calculation method .

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

In Chapter 2 , introduces elementary theory and quantum chemistry computation methods , which mainly contained the reaction surface , crossing rules of the potential energy surfaces , tradition transition state theory , spin-orbit coupling mechanism , rules for intersystem crossing and natural bond orbital theory .

改进的相对论量子化学计算ZORA方法

An Improved ZORA Method for Relativistic Quantum Chemical Calculations