金属中心为六配位略微变形的八面体几何构型。
The central metals was six-coordinated with octahedron geometry.
结论高血压病人脉压对左室几何构型存在重要的影响。
Conclusion the pulse pressure of the hypertensive patients exerts very important influence on the left ventricular geometric structure.
确定了互变异构体及过渡态的几何构型、相对能量和活化能。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
本文介绍了实现几何构型的一个行之有效的方法——有向平面法。
This paper describes the method of the directional plane, an effective method to realize the geometrical construction.
综述了限制几何构型金属茂催化剂及其聚合产物的研究和开发情况。
The research and development of a metallocene based single site catalyst with constrained geometry configuration and its polymerization products are reviewed.
SDD水平上优化了反应物、过渡态、中间体和产物的几何构型。
The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
随尺寸的递增，团簇的基态几何结构由一维演变为三维的几何构型。
The ground-state structures of small cobalt clusters evoluted from one-dimension to three dimensional configurations.
得到该反应势能面上的各稳定点的几何构型、振动频率和单点能等信息。
The geometries, vibrational frequencies and the singlet point energy of all stationary points on potential energy surface (PES) are obtained.
构筑配位聚合物时首先要考虑配体的几何构型和金属离子的配位倾向性。
The geometric configuration of ligand and the coordination tendency of metal cation should be considered when constructing the coordination polymers.
计算出价层电子对数，得到电子对的几何排布，从而判断出分子的几何构型。
By calculating the number of valence electron shell, we can gain the geometry array of the electronic pair, and then judge the molecular structures.
因而，借助于所提出的方法，极大地增强了这种预定义扫描几何构型的效用。
Thus, by means of the proposed method the utility of such predefined scan geometries is greatly enhanced.
任何分析软件对复杂几何构型的分析总比对简单几何构型的分析花费的时间多。
In any analysis software, more complex physical geometry will take longer to solve than simple geometry.
高血压病早期即可出现舒张功能异常，几何构型正常组左室舒张功能不完全正常。
Diastolic dysfunction could be found in the early period of hypertension, the diastolic function of normal left ventricular geometry group was not all normal.
分子几何构型和振动基频对计算条件不太敏感，总能量和键能对计算结果较敏感。
The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions, while the total energy and bond energy are pretty sensitive.
由上表明，层序几何构型是层序动力学过程的反映，可揭示盆地的沉积特征和演化过程。
It is proposed in this paper that the geometric architectures of sequences could reveal the process of sequence dynamics, the deposition property and evolution process of the basin.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。
Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
由过渡态和产物的几何构型得出NH_2 ~-基本上沿环氧乙烷的“弯键”方向进攻。
According be the geometries of transition state and product, it can be concluded that NH_2 ~ - attacks ethylene oxide along the direction of the bent bond approximately.
综述了1，4 桉树脑衍生物的各种合成方法，并讨论了它们的几何构型。参考文献30篇。
Various synthesis methods of 1,4-cineole derivatives were reviewed with 30 references and their geometric configurations were also discussed.
本文利用离散变分法（DVM）和集团模型研究了铝中氢—空位复合体的电子结构和几何构型。
The discrete variational method (DVM) and cluster model are used to study the electronic structure and atomic configuration of the hydrogen-vacancy complex in aluminum.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
方法：采用M -型和二维超声技术测量高血压患者左室几何构型，测量各组二尖瓣、肺静脉血流频谱。
Method 2-de M-mode and pulsed Doppler were used to measure left ventricular geometric model mitral valve and pulmonary venous flow index.
提出一种新的反射器几何构型仿渐开线型，其外形与标准渐开线相似，但翼展宽度短于标准渐开线反射器。
A novel reflector is proposed, which is simile in form to involute, and has advantages of smaller width than that of standard involute.
着重研究5 -甲氧基吲哚、5 -甲基吲哚和5 -氯吲哚的稳定几何构型和分子中各原子上的电荷分布。
We mainly study stable molecular geometries and atomic charge distributing of 5-methoxy indole 5-methyl indole and 5-chlorin indole.
方法采用M -型和二维超声技术测量高血压患者左室几何构型，测量各组左房功能及二尖瓣血流频谱指标。
Methods 2-de, M-mode and pulsed Doppler were used to measure left ventricular geometric models, left atrial function and mitral valve flow indices.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
计算结果表明，氟代和氯代磷杂硫烯酮为累积双烯结构，磷杂硫烯酮的异构体含CP三键，所有分子都具有弯曲几何构型。
The results of calculation show that fluophosphathioketene and chlorophasphatioketene presents cumulative double bonds, isomer presents C(P)triple bonds, all of molecules have a trans-bent geometries.
为研究如何减少上述共轭二烯信息素成分中的几何构型异构化和氧化的发生，作者制备了几种不同剂型的诱芯并进行了田间诱蛾试验。
To reduce isomerization and oxidation of above conjugated diene compounds, pheromone baits of different formulations and substrates were made and tested for their trapping efficiency in the field.
用含时密度泛函理论TDDFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。
The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.
用含时密度泛函理论TDDFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。
The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.
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