查询词典 quantum chemistry

The hydrogenlike atom is the single most important system in quantum chemistry .

类氢原子在量子化学中是独特的而最重要的体系。

In this paper, we studied PE by using the identical particle model, the interaction of identical particles by quantum chemistry, as well as the transition of the system interacting with radiation by semiclassical approach.

本文在不引入Dicke近似的前提下，利用量子化学和半径典辐射理论研究了PE的全同粒子模型。

The binding energy of reactants and products was determined by X-ray spectrography, the ground level charge distribution of products was caculated by density function theory of quantum chemistry.

采用X-射线光谱仪测定反应物及反应产物的结合能，用量子化学密度泛函理论计算各反应产物的基态电荷分布情况。

A series of sulfanilamide group substituted derivatives were optimized on the basis of the semi-empirical quantum chemistry PM3 method.

以量子化学半经验PM3法对含磺胺基的一类有机化合物分子进行了几何构型优化，计算了分子的二阶非线性光学系数和电子转移，讨论了磺胺基在非线性光学材料设计中的特点和作用以及不同的取代基及取代位置对分子二阶非线性光学系数的影响

With the development of quantum chemistry theory and computational technique, the excited state of molecules: a high-energy unsteady electronic state, has been investigated using accurate electronic structure theory methods.

随着量子化学理论方法和计算机技术的发展，量子理论模型已成为一种研究分子的高能、不稳定电子态－激发态的最有效手段。

Finally: Through using quantum chemistry theory explanation sulphur ureide class weed killer molecular structure and physiological characteristic relations

结果：通过利用量子化学理论解释磺酰脲类除草剂分子结构与生理特性的关系

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method. Among the physicochemical parameters, interaction energy, the logarithms of octanol-water partition coefficient and total energy of xanthone molecules were selected to investigate the separation mechanism and describe molecular recognition process between the xanthones and the CDs in CZE by means of quantitative structure-electromigration relationships.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

The third part is abased on quantum chemistry.

三、将量子化学应用于QSAR研究。

As mentioned above, this dissertation can be divided into two parts. One is devoted to study the high resolution ro-vibrational spectra of some asymmetry top molecules, such as D〓O and DOCl. Another is about studying anharmonic force field and vibrational intensities of some symmetry top molecules by quantum chemistry method, such as SiHCl〓 and AsH〓.

因此本论文的工作以此为脉络分为两个部分，第一部分以D〓O和DOCl分子为体系，研究非对称陀螺分子的高分辨振转光谱；第二部分以对称陀螺SiHCl〓和AsH〓分子为体系，用量子化学计算的方法研究了小分子的非谐性力场和振动光谱强度。

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