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能量解析
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  energy decomposition
     We have researched M2Cl4(PH3)4(M=Cr、Mo、W) molecule by DFT. The optimization and energy decomposition are carried under D2d symmetry restriction . We find that the metal-metal bond distance of Cr -Cr is 1.737A,Mo-Mo is 2.157A and W-W is 2.286A.
     采用密度泛函理论(DFT)研究M_2Cl_4(PH_3)_4(M=Cr、Mo、W)分子,在D_(2d)对称约束下进行结构优化和能量解析,三种化合物的M—M键长分别是C—Cr1.737A,Mo—Mo2.157A,W—W2.286A.
短句来源
     The energy decomposition shows that E(Cr-Cr)<< E (Mo-Mo)< E(W-W) , the stability of these compounds is related to the ligand steric effect and the overlap of the d orbit of metal atomic.
     能量解析表明:E_(Cr—Cr)
短句来源
     We have studied Mo(PH 3) 4Cl 4 molecule by density functional theory, the optimization and energy decomposition were carried under D 2d ,D 2h ,D 2 symmetry restriction, respectively . We found that the Mo-Mo bond distance is 2.180?
     通过密度泛函理论 (DFT)研究Mo2 (PH3 ) 4 Cl4分子 ,分别对其D2d、D2h、D2 三种旋转构像进行结构优化和能量解析
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  “能量解析”译为未确定词的双语例句
     The Analytic Energies of the 2s Electrons for Isoelectronic Sequence Ions and the Regularity of the Quantum Defects
     类锂等电子系列离子2s电子能量解析值与量子数亏损规律的研究
短句来源
     The Theory of Energy of Deformation Resistance of Materials
     材料变形抗力的能量解析原理
短句来源
     An Analysis on the Energy of Half-spinning Charged Particles Under the Function of Electromagnetic Fields
     电磁场作用下1/2自旋荷电粒子的能量解析
短句来源
     STUDY ON TRANSIENT ENERGY AROUND POWER SYSTEM OSCILLATION CENTER
     电力系统振荡中心的暂态能量解析
短句来源
     In the paper the way to calculate the struetural energy band of diamond by variationd method is showed using four S—P ex- penential attenuation orbit of every atoms and the experienced fale Hamiltonian function get the analytical expressions of S and P energy band,And give out the question to determine variational parameters.
     本文提出了利用变分法计算金刚石结构晶体能带的方法,计算中采用了每原子4个 S—P 指数衰减轨道和经验赝势哈密顿,得出了 S 带和 P 带的能量解析表达式,并给出了决定变分参数的方程。
短句来源
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  相似匹配句对
     Study of energy consumption of a membrane roof building
     薄膜屋顶建筑能量消费解析
短句来源
     ANALYTICAL SENSITIVITY ANALYSIS OF TRANSIENT ENERGY MARGIN
     暂态能量裕度的解析灵敏度分析
短句来源
     The energy is full.
     能量充足;
短句来源
     ENERGY DOUBLER
     能量倍增器
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     Analysis of the Stairs
     楼梯解析
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  energy decomposition
An energy decomposition scheme is proposed for understanding of the relative low binding energy of the [4+2] cycloaddition of benzene on the Si(001)-2x1 surface.
      
Another purpose of this work is to clarify the relative importance of electrostatic attraction versus orbital interaction in the hydrogen bonds involved in the mimics, using a quantitative bond energy decomposition scheme.
      
The energy decomposition scheme is used with the ab initio MO of the STO-3G minimal basis to elucidate the nature of hydrogen-bondings in (HCOOH)2, (HCONH2)2 and (B(OH)3)2.
      
An energy decomposition scheme applicable to strongly interacting systems
      
An energy decomposition scheme useful for the analysis of the coupled types of interactions in strongly interacting systems is developed within the Hartree-Fock approximation.
      
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The 2-D polaron of the electron-ripplon system is investigated by using Huybrechts' method for investigating the polaron in crystal. Weobtain the ground-state energy analytical formulation of the 2-D polaron on the film of liquid He in both weak and strong coupling limit.

本文采用Huybrechts讨论晶体中极化子的方法,讨论在液氦薄膜表面上与涟波子(ripplon)相互作用的二维电子,得出了在强、弱耦合两种极限情况下液氦薄膜上二维极化予基态能量的解析表达式。

In the paper the way to calculate the struetural energy band of diamond by variationd method is showed using four S—P ex- penential attenuation orbit of every atoms and the experienced fale Hamiltonian function get the analytical expressions of S and P energy band,And give out the question to determine variational parameters.

本文提出了利用变分法计算金刚石结构晶体能带的方法,计算中采用了每原子4个 S—P 指数衰减轨道和经验赝势哈密顿,得出了 S 带和 P 带的能量解析表达式,并给出了决定变分参数的方程。

Tn this paper an analytic implicit expression for the energy of one electron in a multi-centered system is derived. The result of the calculation of

本文导出了多核体系中单电子能量的解析隐函数表示。运用这方法,对H_2~+分子的基态能量做了计算,结果是好的。此外,还对H(?)ckel模型的成键、非键和反键轨道的能量做了计算。本文所提示的方法对于计算和键长、健角有关的势垒课题将是方便的。

 
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