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using quantum
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  量子化
     The reactions of Ti8C12 with to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using quantum chemical ab initio method .
     用量子化学从头计算方法,研究了Ti_8C_(12)分别与H_2O,C_2H_4作用形成Ti_8C_(12)(H_2O)_8,Ti_8C_(12)(C_2H_4)_4的反应.
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     The reaction mechanism of CH_2Cl radical with OH radical to produce HCCl+H_2O, HCOCl+H_2 and H_2CO+HCl has been studied by using quantum chemistry ab initio calculations.
     用量子化学从头算方法对CH2 Cl与OH自由基反应生成HCCl+H2 O、HCOCl+H2 和H2 CO +HCl的机理进行了研究 .
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     The geometry, electronic structure of Ti8C12H8 cluster were studied using quantum chemical ab initio method, the properties of bonding and chemical reaction were discussed.
     用量子化学从头计算方法,预测了Ti_8C_(12)H_8簇的几何结构、电子结构,分析讨论了该簇的成键和化学反应性质.
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     The surface acidity of some trivalent heteroatom-containting H(M)ZSM-5(M=A1, Ga, Fe, B) was studied by using quantum chemistry CNDO/2 method.
     用半经验的CNDO/2方法对含有杂原子的H(M)ZSM-5(M=Al,Ga,Fe,B)的表面酸性进行了量子化学研究。
短句来源
     The geometry,electronic structure and vibrational spectrum of B_8N_(12) cluster were studied by using quantum chemical ab initio method,and its stability and properties were discussed.
     用量子化学从头计算方法研究B_8N_(12)的几何构型、电子结构和振动光谱,讨论其稳定性和化学反应性质。
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  “using quantum”译为未确定词的双语例句
     The equilibrium structure and dissociation energy of NaH molecule at the ground state are calculated and optimized using quantum chemistry methods,CCSD(T)and QCISD(T) at the following basis sets:6-311++G(3DF,2PD), 6-311++G(3DF,2P),aug-cc-pvtz and cc-pvtz. The equilibrium nuclear distance agrees with experiment data.
     用量子化学计算方法与基组CCSD(T)/6-311++G(3DF,2PD)、QCISD(T)/6-311++G(3DF,2P)、QCISD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz,优化计算了NaH分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合。
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     A molecular dynamics (MD) simulation study on the solidification processes of liquid metal Ag_6Cu_4 was performed by using quantum Sutton-Chen many-body potential.
     用 quantumSutton Chen多体势对液态金属Ag6Cu4凝固过程进行了分子动力学模拟研究。
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     The equilibrium structure and dissociation energy of HF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311 + + G** and cc-pvdz basis set.
     利用Gaussian程序中电子相关耦合族方法CCSD(T)和QCISD(T),分别与基组6-311 + + G**和cc-pvdz组合,优化计算了HF分子基态的平衡结构、离解能.
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     In this thesis, BH_2~+ 、 BH4 and some simple boranes are studied using quantum chemistry method and the topological analysis of electronic density.
     本论文以缺电子硼氢化物BH_2~+、BH_4和几种简单硼烷为主要研究对象,利用量子化学和电子密度拓扑分析方法研究了它们的几何构型、成键特征及相关的反应机理。
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     Studies on the band positions in IR spectra of Co-2(CO)-8 with the C 2v symmetry and the catalytic activities of the species,HCo(CO)-3 and HCo(CO)-4,in the reaction of the olefin hydroformylation have been carried out by using quantum chemical calculation at the B3LYP/6-31G* level.
     在B3LYP 6 31G 水平上对Co2 (CO) 8红外光谱及烯烃氢甲酰化催化反应的催化活性中间体HCo(CO) 4和HCo(CO) 3 的结构进行了优化及相关计算 ,结果表明 :( 1)Co2 (CO) 8的两种稳定构象态分别具有C2v和D3d对称性 ,计算所得的结构数据与实验值具有极好的一致性。
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  相似匹配句对
     Using M.C.
     C.
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     Using D.
     以D .
短句来源
     Using Mathematica to Calculate the Quantum Oscillator
     用mathematica处理量子谐振子
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     Logical Circuits Using Quantum Cellular Automata
     基于量子元胞自动机的逻辑电路
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     Quantum Process
     量子进程
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  using quantum
The potential surfaces of (2π + 2π) cyclization of bis(3-thioxo-1-propenyl) sulfide in the S0, T1, and S1 states were studied using quantum-chemical methods of molecular simulation.
      
By an example of one of amido acids a conformational analysis was performed and character of hydrogen bonds was studied using quantum-chemical calculations by PM3 procedure.
      
The IR absorption spectra are analyzed, and the stability of the tautomers of the pyrimidine fragments is evaluated using quantum-chemical calculations.
      
The nonlinear polarization response of a medium with induced anisotropy to the action of a high-intensity pulse containing an arbitrary number (down to one) optical oscillations is studied using quantum-mechanical concepts.
      
The theory of quantum computing requires implementation of classical algorithms using quantum-mechanical devices, and random walk is an obvious candidate.
      
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Assuming that a solid is an assembly of anharmonic oscillators and using quantum mechanical energy levels and perturbation method.We have derived an approximate partition function of the anhamonic solid and thus found new expressions for its thermodynamic functions.Our approximate results for specific heat at the high temperature range have the same temperature and volume dependence as that from the dynamical theory of crystal lattices.The deviation of the room-temperature specific heat from the Dulong-Petit's...

Assuming that a solid is an assembly of anharmonic oscillators and using quantum mechanical energy levels and perturbation method.We have derived an approximate partition function of the anhamonic solid and thus found new expressions for its thermodynamic functions.Our approximate results for specific heat at the high temperature range have the same temperature and volume dependence as that from the dynamical theory of crystal lattices.The deviation of the room-temperature specific heat from the Dulong-Petit's law for three alkali metals are calculated and satisfactory agreement with experiments is obtained.

本文假定固体是一个非谐振子系统,利用求配分函效的微扰法,得出了热力学函数的一种新的表述形成。对于比热,其高温展开形式与由点阵动力学得到的结果有同样的温度及体积依存关系。计算了三种硷金属室温比热对于Dulong-Petit定律的偏离,与实验值较好地符合。

The optimal co-ordination mode for the hydration of complementary bases G-C, A-T in B-DNA molecule has been derived by using quantum chemical calculations and empirical potential energy functions. The results indicate that the most stable mode occurs when the water molecule is coplanar with A-T, G-C and forms a hydrogen bond with O2 of thymine(T) and O2 of cyctosine(C).

本文通过对B—DNA分子中互补碱基对A—T、G—C水合作用的量子化学计算以及最优化处理求得了它们水合作用的最优配位模式。结果表明,当水分子与互补碱基对A—T、G—C共面且水分子与A—T碱基对中胸腺嘧啶(T)杂环上的O_2原子形成氢键以及与G—C碱基对中胞嘧啶(C)杂环上的O_2原子形成氢键时,它们的水合作用具有最稳定的配位模式。

By using quantum method and decorrelation approximation, the twophoton bistability equation in three level atom medium is obtained. The conclusions are consistent with experiment results. The shortcomings in treating this problem by using two-photon vecter model are pointed out.

用量子的方法,退关联近似,获得了三能级简并双光子双稳态方程。所得结果与实验相符合。指出用双光子矢量模型方法处理的缺点以及它与实验不符的原因。

 
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