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For Mn5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 μ, and Mn6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16μ.

Mn6的最稳定构型为铁磁性的畸变八面体(磁矩为16,C(下标 4v))。各种异构体虽然多重度不同,但每个原子的自旋极化度均在3以上。

For the first tin atom, it appears to be seven-coordinated with a distorted pentagonal bipyramid geometry, and the other is five-coordinated with a distorted trigonal bipyramidal geometry.

其中一类锡原子呈七配位畸变五角双锥构型,另一类呈七配位畸变三角双锥构型。

In the 2A1 distorted trigonal bipyramid structure ,the single non equivalent Ga atom has the population of 4s 4p ,while the two equivalent Ga atoms have the population of 4s 4p .this compares with a Ga population of 4s 4p in the undistorted D3h structure ,hence the jahn-teller distortion causes depletion of the charge density on the 4s orbital of the non-equivalent Ga atom, and enhancement of charge density on the 4s orbital for the two equivalent atoms .an opposite trend is observed for the 4p orbitals of these Ga atoms .the P population for the two equivalent atoms is 3s 3p .the populations of the other 2B1 state with the edge-capped tetrahedral structure are similar with the exception that all three Ga atoms have similar but not identical populations .

在2A1被变形的三角bipyramid结构,唯一非等效Ga原子有4s 4p的人口,而二个等效Ga原子在未变形的D3h结构有4s 4p 。this的人口和4s相比4p的Ga人口,因此jahn出纳畸变在non-equivalent Ga原子的4s轨道导致电荷密度的取尽,并且电荷密度的改进在4s轨道为二个等效原子。an在趋向对面对这些Ga原子4p轨道被观察。the人口为二个等效原子是另一个2B1状态3s 3p 。the人口与边缘加盖的四面体结构是相似的P 除之外全部三个Ga原子有相似,但不相同人口。

The metal ions of the dinuclear copper complex of [Cu_2_2Cl_4] are linked by two N~1,N~2 1,2,4-triazole bridges,and the central Cu ions have distorted trigonal bipyramid geometries. The central Cu ion of [CuL22]·H2O has a centrosymmetric and distorted tetragonal-octahedral geometry. The metal ions of the dinuclear manganese complex of [Mn_2L_2_2Cl_2(H_2O)_2] are bridged by two chlorine atoms, and the central Mn ions have distorted tetragonal-octahedral geometries. Part III.

配合物[Cu_2_2Cl_4]是通过配体L的1,2,4-三唑环上两个氮原子(N~1,N~2)桥联形成的双桥双核配合物,每个中心铜离子都具有畸变的三角双锥构型;配合物[CuL22]·H_2O的中心铜离子具有中心对称的畸变八面体构型;配合物[Mn2L2_2Cl_2(H_2O)2]是通过两个氯原子桥联形成的双桥双核配合物,每个中心锰离子都具有畸变的八面体构型。

Bipyridyl and 1,10-phenanthroline (L3), Cl3SnCH2CH2COORo L (L= L1, a; L2, b; L3, c), formed by low-heating solid-state reaction. The crystal structures of 1 and 2 show that the tin atom adopts a distorted trigonal bipyramid geometry via intramolecular carbonyl oxygen to tin coordination [the distances of Sn-0 bond are 0.2351(6) ran for 1 and 0.2362(3) nm for 2]. Compound 1 belongs to monoclinic with space group P2/c, a = 0.9842(2) nm, b =1. 0923(8) nm, c = 1.23948(11) nm,/?= 93.894(15)°, V= 1.3294(4) ran3, Mr = 366.23, 7 = 4. Compound2 belongs to monoclinic with space group P2{/c, a = 1.04443(9) nm, b = 1.04823(7) nm, c = 1.28113(9) nm,/= 90. 953(8)°, V= 1.40239(19) nm3, Mr = 380.25, Z = 4

利用元素分析、红外光谱、核磁共振对其结构进行了表征,并通过X射线单晶衍射测定了1和2的晶体结构,二者均为具有分子内羰基氧原子配位的畸变三角双锥结构。1属于单斜品系,空间群P21/c, a=0.9842(2)nm,b=1.0923(8)nm,c=1.23948(11)nm,β=93.894(15)°,V=1.3294(4) nm^3,Mr=366.23,Z=4.2属于单斜晶系,空间群P21/c,a=1.04443(9)nm,b=1.04823 (7)nm,c=1.28113(9)nm,β=90.953(8)°,V=1.40239(19)nm^3,Mr=380.25,Z=4。

There exists isomorphous replacement in the rutile structure, and the most prominent feature is the average content of oxides, being 1.22%, 0.39%, 0.35% and 0.22% for V 2O 5, Fe 2O 3, ZnO and CuO respectively. They substitute Ti 4+ in octahedra. The valence of V is 5, and its polyhedron is trigonal bipyramid, which causes the lattice distortion, breaks the raw octahedron symmetry into square bipyramid, and produces the microstrains in the structure.

天然含钒金红石平均含V2O5可达1.22%,Fe2O30.39%,ZnO0.35%,CuO0.22%,这些金属离子可替代八面体中Ti^4 。V以5价形式存在,配位多面体呈三方双锥,其在晶格内部对Ti的替代导致晶格畸变,打破了配位多面体原有的八面体对称而呈四方双锥的几何形态,并产生结构微应力。

Fe(superscript 3+) occupied both tetrahedral sites in spinel block and trigonal bipyramid sites in mirror plane for LaFeMnAl(subscript 12-x-y)O19 (x=0.5, 1) hexaaluminate.

LaFeMnAl(下标 12-x-y)O19(x=0.5, 1)中Fe以Fe(上标 3+)位于六铝酸盐尖晶石结构中的四面体位和镜面层结构中的三角双锥位,其中后者为N2O分解的主要活性中心。

Nearly-degenerate A1 and B1(C2y) electronic states are found with distorted trigonal bipyramid and edge-capped tetrahedral geometries together with a E'(D3h) state for Ga3P2.while a distorted structure with 2B1 symmetry and a 2a2 undistorted D3h structure are found to be nearly-degenerate for Ga2P3 .we employ the complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction computations that included up to 2.5 million configurations.

近退化A1和B1 (C2y)电子状态找到与被变形的三角bipyramid,并且边缘加盖的四面体geometries与一个E' (D3h)状态一起为Ga3P2.while一个被变形的结构与2B1对称和2a 2未变形的D3h结构被发现近退化的为Ga2P3 。we使用自洽场被多参考跟随选拔+双配置互作用的完全活跃空间多配置计算包括2.5百万种配置。

Forming a distorted trigonal bipyramid.

形成畸变的三角双锥构型。

The Sn atoms are considered as five-coordinate and exist as distorted trigonal bipyramidal geometry in a one-dimensional chain.

合成化合物的中心Sn原子为五配位,构成以Sn为中心,扭曲的三角双锥构型,通过分子间氢键形成一维链状结构。

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