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At the B3PW91/6-31+G level of DFT, the geometries of all species (reactants, transition states, and products) were optimized and the vibration frequencies and zero point vibrational energies were calculated.

在B3PW91/6-31+G水平优化了12个不同反应通道上各驻点(反应物、中间体、过渡态和产物)的几何构型，并计算了它们的振动频率和零点振动能。

In this study, a commercial CAD/CAM Software is used to plan and generate the multi-axis tool path, and a table rotating/tilting type five-axis machining center is used to perform the experimental machining operation. The material of the die studied is NAK 80 die tool steel, and the geometries are modeled as concave and convex spherical surfaces. Milling parameters considered are spindle speed, feed rate, and different types of cutting tool path. The experimental results show that the surface roughness for concave spherical surface is about 0.247 μm and roundness is about 0.0283 mm and the surface roughness for convex spherical surface is about 0.250 μm and spherical roundness is about 0.0551 mm under the cutting conditions mentioned in this study.

本研究的实验方法与步骤包括利用商用CAD/CAM系统针对实验对象规划三轴/五轴同动加工路径，并经后处理程式转换，在本实验室之平台倾斜/旋转型之五轴加工机上进行实验，实验对象为NAK80模具钢材料之凹与凸球形曲面之加工，此外考虑的切削条件有主轴转速、进给速度、加工路径等，在本研究所设定之最佳切削条件下，凹球形曲面之真圆度约为0.0283 mm，粗糙度为0.247 μm，而在相同切削条件下，凸球形曲面之真圆度为0.0551 mm，粗糙度为0.250 μm。

Using density functional theory, the adsorption of cyanide on the different sites of Cu(100) surface was studied with end-on and side-on geometries.

采用密度泛函方法，以原子簇Cu14 为模拟表面，对CN自由基分子在垂直和平行Cu( 10 0 )表面不同位置的吸附情况进行了研究，结果表明：通过原子C垂直吸附在表面的顶位是其最佳吸附方式，吸附后CN键振动频率发生蓝移；而其它吸附方式中CN键振动频率均发生红移。

The geometries, electronic structures, one- and two-photon absorption spectra for a series of dendritic molecules have been studied.

与偶极矩化合物相比，八极矩分子具有更高的透明性和更大的双光子吸收截面，是更有前途的双光子吸收材料。

They were chosen in this study to calculate the molecular geometries, electronic structures, and IR spectra of a series of Pcs having different centers or/and different substituents on the benzene rings.

设计并研究探讨了近50个酞菁化合物的几何构型、电子结构、光谱性质和热力学性质。

They were chosen in this study to calculate the molecular geometries, electronic structures, and IR spectra of a series of Pcs having different centers or/and different substituents on the benzene rings.

设计并研究探讨了近50个菁化合物的几何构型、电子结构、光谱性质和热力学性质。

They were chosen in this study to calculate the molecular geometries, electronic structures, and IR spectra of a series of Pcs having different centers or/and different substituents on the benzene rings. CPHF and ZINDO are the most popular methods to study the non-linear optical and excited state properties, respectively.

ZINDO和CPHF分别是计算激发态和NLO极化率的最常用方法之一，本文用ZINDO计算了部分化合物的激发态，得到了紫外可见光谱图，用CPHF/3-21G方法研究了近20个不同取代基和不同金属的菁化合物的NLO性质。

They were chosen in this study to calculate the molecular geometries, electronic structures, and IR spectra of a series of Pcs having different centers or/and different substituents on the benzene rings. CPHF and ZINDO are the most popular methods to study the non-linear optical and excited state properties, respectively.

ZINDO和CPHF分别是计算激发态和NLO极化率的最常用方法之一，本文用ZINDO计算了部分化合物的激发态，得到了紫外可见光(来源：Aeb8bBC论文网www.abclunwen.com)谱图，用CPHF/3—21G方法研究了近20个不同取代基和不同金属的酞菁化合物的NLO性质。

Five different mixing chamber geometries are tested experimentally with the stoichiometric gasoline-compressed air at frequency of 6 Hz and the effect of screw-pitch and inner diameter ratio on the performances of PDE is investigated.

实验针对爆震频率为6Hz、当量比为1的汽油和压缩空气混合气，实验研究了脉冲爆震发动机模型混合室内5种不同扰流螺纹螺距内径比对其性能的影响。

This greatly increases the range of geometries over which an aerodynamically effective foil can be maintained.

这就大大增加了各种几何形状，其中超过1 aerodynamically有效箔得以维持。

Listen,point and check your answers.

听，指出并且检查你的答案。

Warming needle is one of effective treatment methods for knee arthralgia aggravated by cold,and it is simple,safety,so it should be developed in clinical acupuncture and moxibustion extensively.

但以本院科针灸门诊在2005年1月—2006年6月期间共收治膝痛患者100余例，经过临床的诊断后，其中施以温针治疗的48例，疗效显著，报道如下。1临床资料本组病例48