查询词典 quantum chemistry

A Marcus electron transfer theory coupled with an incoherent polaron hopping and charge diffusion model in combining with first-principle quantum chemistry calculation was applied to investigating the effects of heteroatom on the intermolecular charge transfer rate for a series of heteroacene molecules.

结合第一性原理的量子化学计算，在极化子跳跃和电荷扩散模型框架内应用Marcus电子转移理论研究了杂原子取代对一系列杂原子化的多并苯分子的分子间电荷转移速率的影响。

For distinctly understanding the mutual influence between the structural units, a series of compounds from five and six-membered C-N heterocycle substituting the tetrazine ring are designed. These several types of compounds are studied by means of the quantum chemistry calcualtions and discussed the influence of the structural units upon the main performance (heat of formation, density, velocity and pressure of detonation) and found out the best combination of performance.

为了更清楚的了解结构单元之间的相互影响，设计了六元氮杂环和五元氮杂环取代1，2，4，5-四嗪得到了一系列化合物，采用量子化学计算方法对它们进行了详细的理论研究，讨论了各种氮杂环的改变对四嗪类化合物性能(包括生成热、密度以及爆速和爆压等)的影响，并找出爆轰性能较好的结构单元组合。

Chapter 5 covered the quantum chemistry study of the model molecule (410 atoms) of HupA- Acetylcolinesterase complex at HF/4-31G level with point charge model (1929 point charges) to simulate the environment effect on complex active site.

第五章：用HF/4-31G量子化学方法对单分子状态石杉碱甲、活化状态的石杉碱甲以及石杉碱甲-乙酰胆碱酯酶复合物的模型体系（410原子，1929个点电荷）进行了从头计算研究，指认了对于形成稳定复合物贡献最大的石杉碱甲分子的基团和酶的氨基酸残基，揭示了活性位点中水分子的重要作用。

A quantum chemistry calculation for the crystal structure of 4- benzaldehyde-2,4-dinitro phenyl hydrazone was performed by using Gaussian98 with B3LYP/6-31G basis sets.

利用Gaussian98程序，采用密度泛涵方法(B3LYP/6-31G)对4-苯甲醛缩-2，4-二硝基苯腙化合物的晶体结构进行了量化计算，利用相关参数推测了它的分子特性，结果表明，该化合物的分子结构为一大平面结构，难与金属形成配合物

Environmental issue has caused widely public concern. In this thesis, the mechanism of calcite cluster structure absorbing environmental infectant has been investigated using quantum chemistry calculation. Using B3LYP calculation method and taking 6-311++G (3df,2pd) basis set in our Gaussian calculations, the results show that the calcite cluster structure can absorb environmental infectant.

在本次研究中，采用了量子化学计算中的B3LYP方法以及6-311++G(3df，2pd)基组进行理论计算，其结果能很好的反映方解石表面分子簇结构吸附环境污染物的情况，为阐明方解石表面分子簇结构吸附环境污染物的机理提供了理论基础。

Interatomic potential; Quantum chemistry ab initio calculation; Fitted pair potential; Iron cluster

原子间相互作用势；量子化学从头计算；拟合对势；铁团簇

Based on the quantum chemistry ab initio calculation method, density functional theory method's ultrasoft pseudopotential method and semi-empirical interatomic pair potential combined, the cohesive energy of martensite crystal cell of the high-carbon alloy steel DM8A and DM8 was calculated.

利用量子化学从头计算方法、密度泛函理论的超软赝势方法与半经验原子间相互作用对势相结合，计算出高碳合金钢DM8A钢和DM8钢马氏体晶胞的结合能信息。

The quantum chemistry ab initio calculation method and semi-empirical interatomic pair potential were combined, and the crystal cell models of the alloyed Austenite in "the empirical electronic theory for solid states and molecules" were consulted. The cohesive energy information of Fe-C-Me Austenite crystal cell was calculated.

利用量子化学从头计算方法和半经验原子间相互作用对势，并参考"固体与分子经验电子理论"中的合金奥氏体的晶胞模型，计算出Fe-C-Me奥氏体晶胞的结合能信息。

We study the coal intermolecular interactions by quantum chemistry theoretic methods in this paper.

本文应用量子化学理论方法计算研究了煤分子间相互作用。

In order to study on the QSRR of fatty esters, 100 fatty esters were optimized by semiempirical calculations AM1, then calculated them by quantum chemistry algorithnl and the technique of molecule graphics and AM1 to acquire the Kier index and Kappa shape index.

为了研究脂肪酯的构效关系，应用半经验量子化学AM1法得到了100种脂肪酯分子的优势构象，利用量子化学算法和分子图形学技术获得Kier指数和Kappa形状指数，再在分子拓扑理论的基础上，提出了一个修正的拓扑染色指数mL，用多元回归技术建立了脂肪酯化合物的结构与色谱保留值的相关性模型。

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了