查询词典 geometries

Our cal-culations showed that there are two kinds of isoenergetic geometries of the 〓 molecules,i.e.,〓 and 〓.

我们的计算表明，〓分子具有〓和〓两种等能量的可能构型。

Density Functional Theory method was used to optimize the geometries of 209 PCDE molecules, 209 PBDE molecules and 75 PCDD molecules at the B3LYP/6-31G* level. Using computed structural parameters as theoretical descriptors, the forward stepwise multiple regression technique was adopted to obtain QSPR models of environmental partition properties for these POPs by using GQSARF 2.0 and SPSS12.0 for windows programs. The obtained QSPR models are as follows:(1) QSPR models for predicting subcooled liquid vapor pressure, n-octanol/water partition coefficients lgK_(ow and subcooled liquid water solubilities -lgS_(w,l of PCDEs, of which correlative coefficients (R~2) are 0.988, 0.958 and 0.959 and the root-mean-square-error of estimation are 0.134, 0.116 and 0.327 respectively.(2) QSPR models of lgPL and n-octanol/air partition coefficients lgK_(oa for PBDEs, which both contain three structural parameters. The values of R2 for the two models are both 0.997 while the values of RMSEE are 0.073 and 0.062 respectively.(3) QSPR models of lgKow and–lgS_ for PCDEs, which both have one variable (mean molecular polarizability,α). The values of R~2 for the two models are 0.978 and 0.866 and the values of RMSEE are 0.300 and 0.270 respectively.(4) The molecular structures of 24 substituted naphthaline compounds were optimized using Hartree-Fock and DFT methods at four different levels and the same means was used to obtain four three-parameter (EHOMO, q~+ andα) QSPR models of lgK_. The model at the HF/6-311G** level is the best one of which R2 is 0.9662 and RMSEE is 0.380.(5) QSPR study for environmental partition properties of PCDEs was also performed using position of Cl substitution method in which simple parameters of substitution position were taken as descriptors. The multiple linear regression was performed with GQSARF 2.0 and SSPS 12.0 for windows programs to obtain QSPR models of lgP_L, lgK_ and–lgS_ for PCDEs of which R~2 are 0.991, 0.983 and 0.965 and RMSEE are 0.311, 0.100 and 0.300 respectively.

采用密度泛函理论方法在B3LYP/6-31G*水平上对PCDEs、PBDEs和PCDDs的分子结构进行了全优化计算，以计算得到的量子化学参数作为理论描述符，采用GQSARF 2.0和SPSS 12.0 for windows统计程序进行正向逐步回归分析，建立了这些POPs的环境分配性质的QSPR模型：(1) PCDEs的过冷液体蒸汽压、正辛醇/水分配系数lgK_(ow和水溶解度-lgS_(w，l的QSPR模型，这3个QSPR模型的相关系数(R2)分别为0.988、0.958和0.959，估计的均方根误差分别为0.134、0.116和0.327；(2) PBDEs的lgPL和正辛醇/空气分配系数lgK_(oa的QSPR模型，这两个模型都包含三个分子结构参数，其R~2都为0.997，RSMEE分别为0.073和0.062；(3) PCDDs类化合物的lgK_和-lgS_w的QSPR模型，两个模型都只含一个变量，其R~2分别为0.978和0.866，RSMEE分别为0.300和0.270；(4)采用Hartree-Fock和DFT方法，在4种不同水平上优化计算了24个取代萘系列化合物的分子结构，采用上述同样的方法分别建立了四种水平上的三变量lgK_模型，通过比较得到，在HF/6-311G**水平计算得到的模型最好，R为0.966，RSMEE为0.380；(5)同时，采用氯原子取代位置方法对PCDEs的环境分配性质进行QSPR研究，建立了PCDEs的lgPL、lgK_和-lgS_的QSPR模型，其R~2分别为0.991、0.983和0.965，RSMEE分别为0.110、0.100和0.300。

The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level.

运用从头计算法，在HF/6-31G水平下，全优化计算了7种硝氨四唑衍生物的分子几何和电子结构。

The spectral bandwidth and gain of PPLN based optical parametric amplification with different noncollinear geometries have been investigated.

利用非共线相位匹配方法，研究了不同极化周期和不同非共线结构下周期极化铌酸锂晶体中的光参量放大带宽与增益特性。

In a reiew of three different types of titanium stems with tapered geometries, Mallory, Head, and Lombardi found an oerall incidence of roentgenographic proximal femoral bone atrophy of only 6% of 748 arthroplasties studied.

在对三种不同类型钛制锥形柄的综述中，Mallory、Head和Lombardi发现，748例髋关节置换术的X线片上仅有6％显示有股骨近端骨萎缩，且没有一例病人股骨近端骨丢失程度比植入柄远端为圆柱形填充骨干的假体的病人更严重。

The geometric optimization of C_(59)Sm and C_(60)Sm shows that the replacement of a C atom with a Sm in C_(60) yields a stable substitutionally doped fullerene C_(59)Sm, and among the five possible optimized geometries for C_(60)Sm, the most favorable exohedral sites are above the center of a hexagon and a pentagon ring.

替代掺杂富勒烯C_(59)Sm与外掺杂富勒烯C_(60)Sm几何结构与电子结构分析表明，以Sm原子取代C_(60)分子中的一个碳原子后碳笼仍保持稳定的替代结构，而对五种可能的C_(60)Sm结构，Sm原子倾向于栖息在六碳环与五碳环的空洞上方。

The thermal decomposition of tyrosine was studied by the methods of DTA and TG. The molecular geometries of tyrosine, intermediates and the products were optimized by AM1 method. The thermolytic mechanism is put forward through the results of the experiment and the calculation.

用差热曲线、热重曲线法测得了酪氨酸的热解曲线，用AM1方法优化了酪氨酸及其中间产物和产物分子的构型，计算了有关分子的键长和键级，通过对其热解过程的分析及AM1研究的结果，首次提出了酪氨酸的热解机理。

There are two different trends in developing new materials for flat steel products. On the one hand there is a need for better transformable soft steels, with which also most complex geometries can be manufactured reproducibly.

在开发新资源用于板材钢生产上有两个不同的趋势，一种是需要更好的可变形的软性钢材，而且还有最复杂的几何形状能被重复生产。

Wavelet neural network was trained with experimental data collected from a variety of literature and then was utilized to study influences of geometries of impeller and diffuser on rotating stall in vaneless diffuser, and the results were presented in graphs.

用来自不同文献的实验数据作为样本，对小波神经网络进行训练，并利用训练好的神经网络研究叶轮和扩压器几何尺寸对无叶扩压器失速的影响。

Through the manipulation of geometries and coruscating colour, the temporary gallery is transformed into a surreal, dynamic environment.

通过geometries 和coruscating 的颜色的操作，临时画廊被变换成一个超现实，动态环境。

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