量子化学

In this paper, the short-time photodissociation dynamics of benzanilide in methanol and acetonitrile solution has been studied by resonance Raman techniqueand quantum chemistry calculations.

采用共振拉曼光谱技术和量子化学计算研究了苯甲酰苯胺在甲醇和乙腈溶液中的短时光化学动力学行为。

Their adsorption rate on the molecular sieve catalysts surface and the stability of their carbonium ions were then obtained based on the molecular simulation on these molecules from their dipole moment, 2-dimensional electrostatic potential energy contours and 3-dimensional electrostatic potential energy isosurface.

采用半经验的AM1量子化学计算方法和静态理论，分别考察了噻吩、 3 甲基噻吩和 2 ，5 二甲基噻吩分子结构特性的不同，从偶极矩、各自垂直于芳香环平面的二维电势能分布曲线和整个分子周围三维电势能分布情况等方面分析了它们在分子筛催化剂表面吸附速度的快慢和生成正碳离子稳定性的高低，进一步比较了噻吩及其衍生物所生成的正碳离子进一步反应的能量变化，从而可判断噻吩及其衍生物裂化脱硫速度的快慢，噻吩及其衍生物裂化脱硫的速度由大到小分别为：2 ，5 二甲基噻吩、 3 甲基噻吩、噻吩。

Then, inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles and quaternary ammonium salts are studied from microscope through quantum chemistry calculation, and according to the results, theory predicting and proof testing of a benzene nitrile (2-benzo butyl nitrile) are made.

利用Hansch关系的研究结果表明，苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀效率，可用苯腈类化合物氰基氮原子的净电荷密度和分子最高占据轨道能量或分子最低空轨道能量构成的表达式表达。量子化学计算研究结果表明：1、苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀机理可能是：苯腈类化合物分子以其氰基氮原子上的电子提供给铁的3d空轨道，形成配位键；同时铁的3d轨道上的电子提供给苯腈类化合物分子的能量最低空轨道，形成&反馈键&。

By using AM1 semiempirical quantum calculation method, the structures and electronic properties of N-methyl- pyrrolo[3,4]C60 and N-methyl-2-(2'-dimethylaniline- substituted dithienylen-thylene)- pyrrolo[3,4]C60 have been studied.

利用半经验AM1量子化学方法研究了N－甲基－吡咯烷并[3，4]C60及其噻吩取代衍生物的几何结构。

Phosphorus generation fully originates from reduction reaction of hypophosphorous during EN process.

利用量子化学软件高斯03(G03)分子轨道理论中的从头计算法，计算了次亚磷酸在还原过程中可能的中间产物和过渡态的振动频率和总能量。

Theoretical studies on various geometrical structures of Hypophosphorous acid were carried out using DFT theoretical methods,at the B3LYP/6—311++G** level.Intramolecular proton transfer isomerization has also been studied using the intrinsic reaction coordinate.

采用量子化学密度泛函B3LYP方法，在6—311++G**基组水平上全优化得到了硫代次磷酸的硫酮式和硫醇式两种构型异构体以及相应的对映异构体，同时对分子内质子转移异构化反应微观机理进行了理论分析。

Theoretical studies on various geometrical structures of Hypophosphorous acid were carried out using DFT theoretical methods, at the B3LYP/6-311 ++ G(superscript **) level. Intramolecular proton transfer isomerization has also been studied using the intrinsic reaction coordinate.

采用量子化学密度泛函B3LYP方法，在6-311++G基组水平上全优化得到了硫代次磷酸的硫酮式和硫醇式两种构型异构体以及相应的对映异构体，同时对分子内质子转移异构化反应微观机理进行了理论分析。

Using Gassian98 with LANL2DZ basis sets, the quantum chemistry calculation of the model was performed.4. A series of ligands which all include imidazolyl group were designed and synthesized. The crystal structure of one of them was determined by X-ray diffraction.

设计并合成了一系列含有咪唑基的配体，应用X-射线衍射方法测定了其中一种配体的晶体结构，并用Gaussian98程序包进行了量子化学计算。

In this paper, quantum chemistry methods were used to investigate themicrocosmic reaction mechanisms and dynamics of a series of activatenitrogen-, sulfur- and halogen-containing radicals and some smallmolecules in the gas phase theoretically, including isocyanic acid,isothiocyanic acid and ketenyl radical.

本研究论文是采用量子化学理论和计算方法，对异氰酸 HNCO、异硫氰酸 HNCS 及其自由基、乙烯酮自由基 HCCO 与若干气相含氮、硫、卤素的活性小分子自由基反应的微观反应动力学进行理论计算研究。

In this paper, quantum chemistry methods were used to investigate the microcosmic reaction mechanisms and dynamics of a series of activate nitrogen-, sulfur-and halogen-containing radicals and some small molecules in the gas phase theoretically, including isocyanic acid , isothiocyanic acid and ketenyl radical .

本研究论文是采用量子化学理论和计算方法，对异氰酸HNCO、异硫氰酸HNCS及其自由基、乙烯酮自由基HCCO与若干气相含氮、硫、卤素的活性小分子自由基反应的微观反应动力学进行理论计算研究。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。