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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。

The results indicated that the Sn atom in bistin Schiff base complexes was five-coordinated in trigonal bipyramidal geometries thanks to the existence of intermolecular ligands of Sn←N.

Schiff碱具有良好的配位作用，它们与不同的有机锡化合物配位后可以形成形式多样、结构不同的配合物，而且Schiff碱具有多种生物活性，与有机锡化合物生成配合物后，配合物的生物活性可能更宽广。

The Density Function Theorymethod are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31++Gin the paper.

主要采用密度泛函理论方法，在B3LYP/6-31++G水平上，优化了氰酸、异氰酸的结构，分别得到氰酸的能量为-168.69356 a.u，异氰酸的能量为-168.73227 a.u，并对过渡态进行了反应的内禀反应曲线IRC计算。

The Density Function Theorymethod are employed to study the geometries of the cyanic acid and iso cyanic acid on the base of B3LYP/6-31+Gin the paper.

本文主要采用密度泛函理论方法，在 B3LYP/6-31+G基础上，通过优化氰酸、异氰酸的结构，分别得到的能量为-168.64128a.u 的氰酸和能量为-168.68027a.u 的异氰酸。

We indulge in riddles, rather than in the impersonal geometries that govern the daylit world.

我们不再考虑掌管着俗世生活的非感性的几何，沉浸于谜中。

We indulge in riddles, rather than in the impersonal geometries that govern the daylit world.

我宁愿沉溺在这些谜团里，而不愿去面对那些掌管着白天世界的毫无情感的几何教科书。

The equilibrious geometries and electronic structures of possible isomers of Si4N4 clusters are studied by using density functional theorywith basis sets 6-31G*.17 possible isomers are obtained.

用密度泛函理论中的杂化密度泛函B3LYP方法，在6-31G的水平上对Si4N4团簇的可能结构进行了几何结构优化和电子结构计算，得到了可能的17个异构体。

We have no common name for a mime of Sophron or Xenarchus and a Socratic Conversation; and we should still be without one even if the imitation in the two instances were in trimeters or elegiacs or some other kind of verse--though it is the way with people to tack on 'poet' to the name of a metre, and talk of elegiac-poets and epic-poets, thinking that they call them poets not by reason of the imitative nature of their work, but indiscriminately by reason of the metre they write in.

索夫农 、森那库斯和苏格拉底式的对话采用的模仿没有一个公共的名称；三音步诗、挽歌体或其他类型的诗的模仿也没有——人们把&诗人&这一名词和格律名称结合到一起，称之为挽歌体诗人或者史诗诗人，他们被称为诗人，似乎只是因为遵守格律写作，而非他们作品的模仿本质。

The relationship between communicative competence and grammar teaching should be that of the ends and the means.

交际能力和语法的关系应该是目标与途径的关系。