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基组     
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  basis set
     The reaction of Au+(1S , 3D) ions with N2O(1∑+) are studied by means of B3LYP/6-311+G*(the basis set of Au+ is(8s7p6d)/[6s5p3d]).
     采用密度泛函B3LYP方法,O和N用6-311+G*基组,Au+用赝势基组(8s7p6d)/[6s5p3d],研究了Au+(~1S,~3D)离子和N2O(~1∑~+)分子的反应机理.
短句来源
     The calculations were performed with BLYP hydride functional and DNP basis set, using 8T cluster model (H3SiO)3Si-O(H)-T(OSiH3)3, where T=Si or Al.
     所有计算基于分子筛的8T簇模型(H3SiO)3Si-O(H)-T(OSiH3)3(T=Si,Al),采用DFT的BLYP方法,所有原子均应用DNP基组
短句来源
     The molecular structure and conformationals natural of oxalyl iodide (ICO)_2 are investigated by the ab initio and DFT methods with 6-311G(d), 6-311G(2df), 6-311G(3df), 6-311++G(3df) basis set.
     采用量子化学从头算的HF,MP2,QCISD方法和密度泛函中的B3LYP方法,在不同基组6 311G(d) , 6 311G(2df) , 6 311G(3df) , 6 311++G(3df) 水平上对草酰碘中性分子(ICO)2 作了构像分析.
短句来源
     Using Gaussian-94 ab initio program,the three configurations of P_10 cluster with C_2v, D_5h and C_3v symmetries are performed with full geometric optimization by choosing 6-31G* basis set.
     利用Gaussian-94从头算程序,选择6-31G ̄*基组对P_10原子簇的3种构型P_10(C_2v)、P_10(D_5h)与P10(C_3v)进行几何全优化。
短句来源
     The SAC(Symmetry Adapted Cluster)/SAC-CI(Configuration Interaction) method was applied to scan the potential curves for X ~1∑~+、B ~1∑~+ and C′~1Δ states with cc-pVDZ basis set.
     应用SAC(Symmetry Adapted Cluster)/SAC-CI(Configuration Interaction)方法,采用cc-pVDZ基组,分别对BH分子X1∑+、B1∑+和C′1Δ电子态进行了单点扫描计算.
短句来源
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  basis sets
     Oxygen atom exchange reaction mechanism between OH and PO has been investigated using UB3LYP and UMP2 methods with 6- 311 + + G(3df, 3pd) and 6- 311 + + G(d,p) basis sets.
     使用UB3LYP和UMP2方法在6-311++G(3df,3pd)和6-311++G(d,p)基组水平下对OH和PO反应过程中的氧原子交换机理进行了研究.
短句来源
     The energies, equilibrium geometries and harmonic frequencies of the ground state X~1Σ~+, the first degenerate state A~1Π and the second state B~1Σ~+of molecule BF have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95++, 6-311++g, 6-311++g** and D95(d).
     使用SAC/SAC-CI和D95++,6-311++g,6-311++g**及D95(d)基组,分别对BF分子的基态X~1Σ~+、第一简并激发态A~1Π和第二激发态B~1Σ~+的平衡结构和谐振频率进行优化计算.
短句来源
     We drew the conclusion that the basis sets 6-311++G(3df,3pd),6-311++G(2df,2pd)and 6-311++G(2df,pd)are the most suitable ones for the 2 3Σ+-g state calculation.
     同时也得出了6-311++G(3df,3pd),6-311++G(2df,2pd)及6-311++G(2df,pd)基组均为较优基组的结论.
短句来源
     Calculations were performed using the 6-31G*, 6-311G**, 6-311+G**, 6-311++G**, 6-311G**(2df), 6-311G**(3df,2p) basis sets with unrestricted Hartree Fock and Moller Plesset perturbation theory to fourth order (UMP4).
     计算是在6-31G~*,6-311G~**,6-311+G~**,6-311++G~**,6-311G~**(2df)和6-311G(3df,2p)基组下,用UHF,MP2,PMP2,MP4(SDTQ),CISD和ST4CCD方法完成的.
短句来源
     Density Function Theory (DFT) B3LYP method was employed to study the mechanism of the reaction of CF3O2 radical and NO with the 6-31G? 6-311G? 6-311+G(d) basis sets.
     用密度泛函理论(DFT)的B3LYP方法,分别在6-31G、6-311G、6-311+G(d)基组水平上研究了CF3O2自由基和NO反应机理.
短句来源
更多       
  basegroup
     We compute frontal orbit coefficient of atoms which compose hydroxy, the total molecular energy, the energy of irulina platenU =? the structure which loses hydrogen atom by ab initio method and 6-31G basegroup.
     本研究采用Gaussian系列程序计算二氢杨梅素各羟基组成原子的前沿轨道系数、分子总能量以及二氢杨梅素供氢后的分子结构能量,采用“从头计算”法,选取6-31G基组
短句来源
  foundation group
     The inherent vibration character and dynamic response of the entire foundation group system (unit set + foundation + ground work) for a gasturbine generater set in a thermal power plant have been calculated and analysed by using the finiteelement method.
     采用有限元法对某热电厂燃机发电机组整个基组系统 (机组 +基础 +地基 )的固有振动特性及动态响应进行了计算分析。
短句来源
     CALCULATION AND ANALYSIS OF VIBRATION CHARACTER FOR THE ENTIRE FOUNDATION GROUP SYSTEM OF A GASTURBINE GENERATOR
     燃机发电机组整个基组系统的振动特性计算分析
短句来源

 

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      basis set
    A B-spline-type basis set method for the calculation of hydrogen atom in strong magnetic fields in the frame of spheroidal coordinates has been introduced.
          
    IR spectra of 30 complex organic molecules including different heteroatoms (Br, Cl, F, N, O) were calculated using the Gaussian98w program (6-31G) basis set.
          
    The orientation of a nitrogen molecule relative to Br?nsted and Lewis acid sites is calculated ab initio using a 6-31G** basis set.
          
    The orientation of a nitrogen molecule relative to Br?nsted and Lewis acid sites is calculated ab initio using a 6-31G** basis set.
          
    Quantum-chemical (semiempirical MNDO and ab initio RHF SCF with an STO-3G basis set) calculations were performed for stereoisomerization of tetracoordinated Be(II) bis(chelate) complexes with BeN2O2 coordination unit.
          
    更多          
      basis sets
    DFT calculation employing B3LYP hybrid functional and the large-sized basis sets provides the best agreement with the experiment.
          
    The results of calculations of the intensities of singlet-triplet transitions using different basis sets and complete active spaces were compared.
          
    Calculations are performed using the Hartree-Fock method in the 6-31G** and 6-31++G** basis sets taking into account electron correlation according to the Müller-Plesset perturbation theory MP2/6-31+G*//6-31+G*.
          
    Ab initio quantum-chemical calculations of the complexes XeF5+XF6- (X = P, As, Sb, and Bi) were performed with the use of relativistic pseudopotentials for heavy atoms and full-electron basis sets.
          
    The calculations were performed using the B3LYP hybrid functional and four basis sets.
          
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      foundation group
    And as part of this foundation group, CSIRO would receive preferential access to beamtime.
          


    Notre etude cytologique montre trois points importants qui meritent d'etre retenir: 1. L'oeuf d'Attacus ricini est toujours polyspermique: 2--3 spermatozoides pourchaque oeuf. 2. Le nombre du stock haploide est revele 14 sur la premiere mitose polaire, maisla taille des chromosomes est sensiblement differente l'un de l'autre. 3. L'elimination de la plaque intermediaire sur le fuseau de la premiere divisionmaturatrice se fait comme ce qui a ete vue sur l'oeuf d'autres Lepidopteres.

    我们从细胞形态上的研究,证明:蓖麻蚕卵在成熟期分裂的中期(同一横剖面),基组数染色体是14;分作两圈,内层4个,外层10个。成熟卵停止在第一次中期分裂,纺锤体与卵膜垂直,待精子入卵后继续向前分裂,并发现有染色质消散的现象。第二次成熟期分裂结果获得3个极体和1个雌性原核。正常的卵平均能接受2—3条精子,它们入卵后起收缩、囊化成雄性原核;其中一个与雌性原核合并为“双组核”。剩余的过数精核分裂缓慢,终于中心体离纺锤体作异形的分裂。

    The basis function set used is LEMAO-3G.It is proposed that,for the molecules containing π-bonds,it is necessary to take the difference between the π-bond and σ-bond into account when optimizing the scaling factors of orbital exponents.Thus, for benzene the scaling factor set is optimized as follows:ζ_(H1S)=1.26,ζ_(C1S)=1.0039. ζ_(C2(?))=1.00761,ζ_(C2o)=1.1043,and with them the total energy calculated -229.167274 Hartrees and Virial coefficient 1.00000,which fulfil the requirements of the basic principle of...

    The basis function set used is LEMAO-3G.It is proposed that,for the molecules containing π-bonds,it is necessary to take the difference between the π-bond and σ-bond into account when optimizing the scaling factors of orbital exponents.Thus, for benzene the scaling factor set is optimized as follows:ζ_(H1S)=1.26,ζ_(C1S)=1.0039. ζ_(C2(?))=1.00761,ζ_(C2o)=1.1043,and with them the total energy calculated -229.167274 Hartrees and Virial coefficient 1.00000,which fulfil the requirements of the basic principle of quantum mechanics.The resulting valence orbital energies agree fairly well with the experimental data by photoelectron spectroscopy and with the calculated results by Fischer-Hjalmars and Siegbahn.The latter has been reported to be very close to the Hartree-Fock limit,but a different basis function set of ours is used instead.Analysis of calculated results shows that the cause of“aromatic stability” of benzene is due not only to the“delocalization”effect of the atomic orbitals in its cyclic conjugated system,but also to the“contraction”or“localization” effect of them which is contrary to and closely associated with the delocalization effect and plays a very important role in aromaticity.Furthermore,it is the σ-orbitals, rather than the π-orbitals,whose“delocalization”and“localization”effects play a more important role in the“aromatic stability”of benzene.The σ-orbitals are contracted to a rather great extent(with scaling factor ζ_(C2σ)increasing from 1 to 1.1043) than the π-orbitals(with ζ_(C2x)increasing only from 1 to 1.00761)such that the π-electrons are in a more“diffused”state than σ-electrons.This on one hand makes the π-electrons retain greater total energy,and thus become a second impor- tant cause of their greater mobility,the first being the“delocalization”of the π-orbitals.On the other hand,this makes the energy of the σ-electrons decrease to even a greater extent,and thus makes the benzene molecule more stable as a whole. We consider this to be the main cause of the stability of the benzene molecule being rather stable as a whole,but its (?)electrons are relatively mobile.

    用 LEMAO-3G 基组计算苯分子,优选轨道指数调节因子时,考虑到π键和σ键的差异而将ζ_(C2π)和ζ_(C2π)分开优选,得到苯的最佳调节因子组为:ζ(H1S)=1.26,ζ_(C1S)=1.0039,ζ_(C2π)=1.00761,ζ_(C2σ)=1.1043。据此算得苯分子的总能量为-229.167274a.u.,维里系数为1.00000。所得各价轨道的能量和 ESCA 数据基本相符,并与 Fischer-Hjalmars 等很接近于 Hartree-Fock 极限的计算值颇一致,而所用基组则和他们不同.分析上述结果可知:苯的芳香稳定性的原因,不仅在于其环形共轭体系中的离域作用,与之相对立而又相联系的诸轨道“收缩”或“定域”效应也起重大作用.而且σ轨道的离域与定域在其中起着比π轨道更大的作用.当σ-轨道因“动能压力”减小而显著收缩时,π电子轨道仅发生微小的收缩而呈较σ电子更弥散的状态.这一方面使π电子有较大的总能量,因而能很好地传递电子效应;另一方面使σ电子总能量降低更多,从而使苯分子总体有较大稳定性.

    In the present investigation we have written in Beida 6912 Language a general program for Ab Initio SCF MO calculations of organic molecules similar to but simpler than Gaussian 70. We have also proposed a new minimum atomic orbital basis set for C and H atoms, and with the help of this set the total energy of methane molecule can be calculated to be E = -40.1662 hartree superior to those obtained using STO-6G (E = -40.1011) and 4-31G (E = -40.1395). In order to improve the total energy we have put a floating...

    In the present investigation we have written in Beida 6912 Language a general program for Ab Initio SCF MO calculations of organic molecules similar to but simpler than Gaussian 70. We have also proposed a new minimum atomic orbital basis set for C and H atoms, and with the help of this set the total energy of methane molecule can be calculated to be E = -40.1662 hartree superior to those obtained using STO-6G (E = -40.1011) and 4-31G (E = -40.1395). In order to improve the total energy we have put a floating GTO on each C-H bond and obtained E=-40.1930, quite near the estimated Hartree-Fook Limit E = -40,22 hartree.

    本文介绍一个适用于中小有机分子的自洽场分子轨道(SCFMO)从头计算通用程序,并对各种C、H基组作了比较研究,提出一个新的最小原子轨道基组。用它试算甲烷分子的电子结构,仅用9个原子轨道(AO)和41个GTO,得到的分子总能量为E=-40.1662 hartree,比STO-KG的结果为优。例如STO-6G用9AO-54GTO得到E=-40.1011 hartree。甚至比国际通用的Gaussian-70程序所采用的4-31G双ζ基组也有改进,后者用17AO-36GTO得到E=-40.1395 hartree。此外,还在S.B.双ζ基组的基础上,在C-H键中间外加浮动键轨道,得到E=-40.1930 hartree。

     
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