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We mainly detected the TOF and angular distribution of photofragment, and get the anisotropy parameter β and the translational energy distribution. In addition, we calculated the geometries of the ground states, the excited states and the triplet excited states, and the transition electric dipole moments. According to these, the dissociation lifetimes of some molecules are calculated.

主要是探测了光解碎片的时间飞渡谱和角分布并通过前向卷积方法拟合得到了各向异性参数β和光解碎片的平动能分布；此外还用从头计算方法计算了反应物分子的基态、激发态、三重激发态的平衡几何构型和分子的跃迁偶极矩并据此计算了一部分分子的解离态寿命。

Various trenching methods and pipe geometries are used.

各种方法和管道几何挖沟使用。

Four non-ionic europium complexes,〓-phen(11),〓·bipy(12),〓·dia(13) and 〓(14)(TTA=2-thenoyltrifluoroacetone, DBM=dibenzoylmethane, phen=phenanthroline, bipy=2,2'-bipyridine, dia=4,5- diazafluoren-9-one, dmbp=4,4'-dimethyl-2,2,-bipyridine), were synthesised and the triboluminescent phenomena of 12, 13 and 14 were firstly observed. Structure determinations of 11,12 and 14 were carried out. The triboluminescence maxima of 12 and 13 are similar to those of their photoluminescence. X-Ray structure analyses show that Eu atoms all exhibit eight-coordinate tetragonal antiprismatic geometries and complexes 11, 12 and 14 are all centrosymmetric.

二、合成了四个非离子型的铕的配合物：〓、〓、和〓(14)[HTTA=2-噻吩三氟甲酰丙酮，DBM=二苯甲酰基甲烷，phen=邻菲罗啉， bipy=2，2'-联吡啶，dia=4，5-二氮杂芴-9-酮，dmbp=4，4'-二甲基-2，2'-联吡啶]，首次报道了12、13及14的摩擦发光性质，测定了11、12及14的晶体结构，并系统地讨论了晶体结构和摩擦发光活性之间的关系。12及13的摩擦发光光谱的极大值均类似与其相应的光致发光光谱，表明它们有相同的激发态。

Three stable structures of the dimer and trimer have been obtained by the optimized geometries and frequencies calculation.

构型优化和频率计算得到3个稳定的二聚体和三聚体氢键异构体。

Four fully optimized geometries of the mixture of polymeric binders and silane coupling a gents are obtained by means of the density functional theory at the B3LYP/6-31G level. The intermolecular interaction energies are calculated with zero point energy correction and basis set superposition error correction.

运用密度泛函理论在B3LYP/6-31G水平上求得高聚物粘结剂与硅烷偶联剂混合体系的4种优化构型，经零点振动能和基组叠加误差校正后求得混合体系的最大结合能为24.51kJ/mol。

In summary, it is evident that orogenic lode-gold deposits, hosted both in Precambrian greenstone belts and Precambrian to Phanerozoic accretionary sedimentary belts, commonly show predictable and repetitive structural geometries.

总之，很显然，赋存于前寒武纪绿岩带和前寒武纪到显生宙增生沉积带造山带脉金矿床，普遍表现出可预测的和重复的几何结构。

The geometries for three electronic states are optimized at CASSCF level and the energies of these electronic states were located adiabatically at CASSCF,SS-CASPT2 and MS-CASPT2 level.

利用垂直激发计算确定了3个里德堡态、11个价电子态的电子结构以及在三种理论水平上(CASSCF，SS-CASPT2和MS-CASPT2)的能量信息。

Moreover, the algorithm exhibits litte astrict to array geometries.

而且，该算法对阵列形式约束较小。

New ruthenium benzylidene complexes benzylidene[1,3-bis(2,6-dimethylphenyl)-4,5-dihydroimidazol-2-ylidene] [k~2-diphenylphosphinoacetato] monochlororuthenium (46), benzylidene[1,3-bis(2,6-dimethylphenyl)-4,5-dihydroimidazol-2-ylidene][k~2-3-propionato]monochlororuthenium (47), benzylidene[1,3-bis(2,6-dimethylphenyl)-4,5-dihydroimidazol-2-ylidene] [k~2-2-benzonato]monochlororuthenium (48) featured five-membered, flexible six-membered and rigidsix-membered chelating rings respectively are prepared by reactions of complex 41 withcorresponding sodium phosphino-carboxylates. It is confirmed by X-ray crystallographicanalysis that the coordination geometries of complexes 46 and 47 are distorted squarepyramids with phosphino-carboxylate ligands chelating to ruthenium, and the coordinationbetween ruthenium and benzylidene ligands are strengthened.

用二苯基瞵乙酸盐、二苯基膦丙酸盐、二苯基膦苯甲酸盐与钌卡宾配合物41反应合成了三个新的钌卡宾配合物：含五元膦-氧螯合环的1，3-二-(2，6-二甲苯基)-4，5-二氢咪唑基1-苯亚甲基--一氯合钌(46)、含六元柔性膦-氧螯合环的[1，3-二-(2，6-二甲苯基)-4，5-二氢咪唑基1-苯亚甲基--一氯合钌(47)及含六元刚性膦-氧螯合环的[1，3-二-(2，6-二甲苯基)-4，5-二氢咪唑基]-苯亚甲基--一氯合钌(48)。X射线单晶衍射分析证明，配合物46、47都为变形的四方锥构型，膦-氧与钌形成螯合配位，其中苯亚甲基与钌的配位得以加强。

The geometries of a series of binaphthyl bridged chiral bis-porphyrins were optimized using B3LYP method at 6-31G basis set level.

在6-31G水平上用B3LYP方法对手性联萘桥联双卟啉系列分子进行几何构型优化。

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