valence-shell 价壳层(2)   价壳层      Study on Photodissociation Dynamics in Valence-shell Continuum Region of C_2H_4      C_2H_4价壳层电离连续区光解离研究 短句来源      The photoabsorption spectra in the valence-shell continuum region of C 2H 4 are calculated by the multi-scattering self-consistent-field method in the framework of the quantum defect theory.      在量子数亏损框架下 ,利用多重散射自洽方法计算了C2 H4 价壳层电离连续区光吸收谱 . 短句来源   “valence-shell”译为未确定词的双语例句      Evalution and Application of the Average one-electron energy of the Valence-Shell electrons in Ground-State Free Atoms      基态原子价电子平均能的估算及应用 短句来源      Valence-Shell Electron Pair Repulsion Theory and Molecular Geometry      价电子对互斥理论与分子构型 短句来源      The spatial configurations and bonding effects of NO_2 and N_2O_4 were explained by using the Valence-shell Electron Repulsion Theory,Hybrid-orbital Theory and Molecular orbital Theory.      用价层电子对互斥理论、杂化轨道理论和分子轨道理论的基本观点阐明了NO2、N2O4分子的键合作用,给出这两种分子空间构型及结构数据的解释. 短句来源      A MODIFICATION OF VALENCE-SHELL ELECTRON PAIR REPULSION(VSEPR)MODEL      对使用VSEPR模型的一个改进——定量推算AX_nE_m分子或离子的几何构型 短句来源      Investigation of Valence-shell Excitations of Helium by Electron Impact      He原子价壳层跃迁的电子碰撞研究 短句来源 更多          相似匹配句对      Valence TGV station      瓦朗斯高速列车(TGV)火车站 短句来源      Evolution and Development of Valence      化合价概念的演变与发展 短句来源      The I-heuristics of GCIs and the Valence of V-R Compounds      一般会话隐含的“信息原则”与动结式的配价 短句来源      the valence of S is -2,W is +4;      S／ W 比值约为2 ．1 ，S 为－ 2 价， W 为＋ 4 价； 短句来源      Valence shell electronrepulsion theory and its applications      价层电子对互斥理论及应用 短句来源 查询“valence-shell”译词为用户自定义的双语例句     我想查看译文中含有：的双语例句 为了更好的帮助您理解掌握查询词或其译词在地道英语中的实际用法，我们为您准备了出自英文原文的大量英语例句，供您参考。   valence-shell The first one accounts for valence-shell orthogonalization effects on the resonance integrals, while the second one includes the dominant repulsive core-valence interactions through an effective core potential. 例句来源       The results turn out to be better than those obtained using Ruedenberg's approximation, which takes both inner-shell and valence-shell orbital energies into account. 例句来源       Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. 例句来源       The interpretation of these spectra is discussed in relation to the respective photoelectron spectra, the Rydberg-valence-shell distinction and involvement of 3d atomic orbitals. 例句来源       The quality of an atomic basis set in molecular calculations can be characterized by the deviation of the valence-shell orbital energies from their values in a Hartree-Fock limit calculation. 例句来源       更多                    The crystal and molecular structures of the title compound have been determined from three-dimensional X-ray diffraction data. The cryatal is mono-clinic with a = 11.073 (2) , b = 13.766 (1) , c = 11.229 (11) A, β= 99.36 (5)°, Z = 4, space group P21/n. The observed and calculated densities are 1.60 and 1.631g/cm3 respectively. The structure was solved by heavy atom method and refined by full-matrix least squares to a conventional R facter of 0.085 for 2293 independent intensities greater than 3σ.Two benzoic...             3,6—二[二甲氨基]二苯并碘六圆氯化物的晶体呈淡黄色六棱柱状。该晶体所属的空间群是P2_1/n,晶胞参数为;a=11.073(2),b=13.766(1),c=11.229(11),β=99.36(5)°,Z=4。在CAD—4四圆衍射仪上用Mo-Kα射线收录了Ⅰ≥3σ(Ⅰ)的独立衍射数据2293个。晶体结构用重原子法解出,晶体结构参数经全矩阵最小二乘方法修正,偏离因子R=0.085。 结构测定结果表明,分子中二苯环不共面,其二面交角约为133°。值得指出的是,围绕对称心成心对称的一对分子呈二聚状态。二聚体中二碘原子、二氯原子及与碘原子毗邻的四个碳原子共处于一个平面。二聚体中I—C1间距有3.074和3.102两种,围绕碘原子的四个键角值为90°左右。在二聚体中碘原子以dsp~2。杂化轨道与周围的二氯原子、二碳原子键合。 文摘来源          The crystal structure of (C5H7S2)2 ((SbCl3)2S) has been determined by the heavy atom method and refined by full matrix least squares technique on CAD-4 diffractometer to R=0.067. The space group is C2/c with a=14.531(2), b=11.265(2), c=15.364(3)A. β=112.72(1) and 2=4. The result shows that the crystal is ionic,consisting of a planar five-membered ring (C5H7S2)+ cation and a((SbCl3)2S)2- anion. In the anion, each Sb atom makes use of foursp3d hybrid orbitals to combine with three Cl atoms and a bridging S at...             [C_5H_7S_2]_2[(SbC1_3)_2S]的晶体结构采用x射线衍射法测定。晶体属于卑斜晶系,空间群C2/c,a=14.531(2),b=11.265(2),c=15.364(3),B=112.72(1)°,Z=4。在CAD-4四圆衍射仪上收集数据,用重原子法解出结构并经全矩阵最小二乘法修正。R=0.067。研究表明,该离子晶体中,[C_5H_7S_2]~+的C、S骨架具有平面构型,而[(SbCl_3)_2S]~(2-)的构型是:Sb原子周围形成缺位的准三角双锥构型,两个Sb准三角双锥通过共用S桥形成二聚体,∠Sb-S-Sb=98°,整个阴离子具有C_2对称性。 文摘来源          A simultaneous optimization of geometry and orbital exponents in ab initiocalculations is studied.The simplex method is employed in the optimization,and the STO-3G basis set is chosen.Full geometry optimizations with and wi-thout optimizing the STO exponents are carried out on hydrogen,methane,am-monia,water,hydrogen fluoride as well as their deprotonated species,The res-ults without exponent optimization are in excellent agreement with the dataavailable in literature.The resulting deprotonation energies ar...             研究了从头算几何与轨道指数的同时优化.采用单纯形法优化,并选用STO-3G 基集合,对氢、甲烷、氨、水、氟化氢及其脱质子物作了不优化或同时优化STO 指数的全几何优化.不优化指数的结果与文献中已有的数据符合得很好.加上价层STO 指数的优化,结果使脱质子能得到改善. 文摘来源   << 更多相关文摘         相关查询: valence-bond one-valence verbal-valence negative-valence valence-electron mixed-valence iso-valence bond-valence valence-band verb-valence zero-valence one-valence-halide  对查询结果不满意

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