electron correlation
英 [ɪˈlektrɒn ˌkɒrəˈleɪʃn]
美 [ɪˈlektrɑːn ˌkɔːrəˈleɪʃn]
电子相关
双语例句
- Porphine structures are fully optimized by using MP2 and two kinds of DFT methods considering electron correlation.
用考虑电子相关的MP2和2种DFT方法，在不同的基组下对卟吩结构全优化。 - Measurement of Phase of Ultrashort Pulses and Electron Correlation in Nonsequential Double Ionization
超短脉冲相位测量及非顺序双电离电子关联 - Quantitative estimation to electron correlation in heavy metal clusters of cooper, silver and gold
在重金属铜、银和金的团簇中电子相关作用的定量估算 - Effects of Electron Correlation on the Properties of Exciton and Biexciton in Polymers
电子关联对聚合物中激子和双激子极化性质的影响 - The effect of the electron correlation on the energies of excited states is obvious.
分子的相关能对分子的激发态能量影响较大。 - The electron correlation function of quasi one-dimensional system
准一维体系的电子关联函数 - There is a difficulty and challenge in calculating dispersion contribution representing the intermolecular main electron correlation effect.
当前对反映分子间主要电子相关效应的色散项的描述和计算仍有一定困难，并有相当挑战性。 - The quantity and affecting pattern of electron correlation are calculated for the first time by fitting bond angle related potential function.
通过拟合电子相关势能函数，首次估算了电子相关作用的大小和作用模式。 - The geometry of the molecules, basis set and electron correlation, were taken into account.
分析了几何构型，基组，电子相关效应，频率色散以及溶剂效应等对方酸类分子二阶非线性光学性质产生的影响。 - With energy separations are rather small. The electron correlation effects reduce M-M bond lengths significantly, but influence on bond lengths M-Te and bond angles Te-M-Te are very small.
电子相关效应对M-M键长的修正十分显著，而对M-Te键长和Te-M-Te键角的修正非常小。 - Electron correlation in quantum wells
量子阱中的电子关联 - The calculated energy results at different theoretical levels show that electron correlation effects in the title compounds are greater.
不同水平下的总能量计算表明，标题物中电子相关效应显著； - The Electron Correlation Function and Correlation Energy for Polymers
聚合物中的电子关联函数和关联能 - Peierls mechanism of hydrogen chain(ⅱ) the dependence of the Peierls instability on the electron correlation
氢链中的Peierls机理（Ⅱ）电子关联对Peierls不稳定性的影响 - The integral equation for the inhomogeneous electron correlation function is established on the basis of the many-body wave function of metal surface, and the divergent terms in this equation caused by the long-range correlation are eliminated.
根据金属表面的多体波函数，建立了非均匀电子关联函数的积分方程，对此方程消除了因长程关联而出现的发散。 - Based on the intraatomic electron correlation and the interatomic electron and spin correlation, the local approach has been used to the Hubbard model.
本文基于同一格点的电子相关和最近邻格点间的电荷相关及自旋相关，把局域方法的级数展开用于Hubbard模型。 - It is shown that high level electron correlation effect play crucial roles in studying the proton transfer process.
结果表明：高级电子相关效应对研究质子转移过程极为重要； - Electron correlation and soliton
电子关联和孤子 - Instability and electron correlation in low-dimensional systems
低维体系的不稳定性和电子关联 - The electron correlation is included in the wave functions at the MP2 level using the Z-vector method.
其中，采用Z矢量方法在波函数中加入MP2级别的电子相关校正； - The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error ( BSSE) correction and zero point energy ( ZPE) correction.
经MP2电子相关和基组叠加误差（BSSE）以及零点能（ZPE）校正，求得分子间相互作用能； - Electron correlation effect on c_ ( 60), exciton Polaron
电子关联对C＿（60）激子极化子的影响 - Results showed that the electron correlation effect shortened the bond distances, increased the vibrational frequencies, and decreased the energy.
结果显示，电子相关效应缩短核间距，提高振动频率，降低能量； - The effect of on-site electron correlation on Anderson's disorder system was studied by use of an approximate solution so-called Mean-field hopping.
用Mean-fieldhopping的近似方法研究了同格点电子相关对Anderson无序系统的影响。 - We first investigate the electron correlation effect on the dynamics of a charged polaron driven by an ex-ternal electric field, based on the one-dimensional tight-binding Su-Schrieffer-Heeger ( SSH) model and the Hubbard model ( HM).
我们首先讨论了电子关联效应对极化子在电场下运动的影响。我们所用的模型是基于Su-Schrieffer-Heeger（SSH）模型和Hubbard模型的。 - To introduce dynamic electron correlation, single-point energy calculations for the ground and excited states have been done at the DFT and TD-DFT level, respectively.
为了引入动力学电子相关，分别在DFT和TD-DFT水平下计算了基态和激发态单点能，使用基组为6-31+G。 - To illustrate the electron correlation effects on the cross sections, two correlation models were used to describe the target states in the calculations.
为了详细讨论电子关联效应对能级和截面的影响，在计算中我们分别使用了不同的关联模型来描述靶态波函数。 - In recent years electron correlation has been found to be very important in the organic polymers electronic band structure and the nature of the carriers. We know that electronic band structure and the carrier mainly determine the function of the organic polymer material and usage.
近年来人们又发现电子关联对有机聚合物中电子能带结构和载流子的性质有重要影响，我们知道电子能带结构和载流子的性质很大程度上决定了有机高分子聚合物材料的功能和用途。 - Because of the strong electron correlations in strong field double ionization, especially in nonsequential double ionization, it provides the simplest pathway for people to study the electron correlation, which is the most universal effect in the world.
由于在强场双电离，特别是强场非次序双电离中，体现了强烈的电子关联作用，为人们研究自然界的电子关联这一普遍现象提供了最简单的途径。 - On the other hand, various linear scaling algorithms, mostly based on the near-sightedness of density matrices or the locality of electron correlation, have been developed.
另一方面，理论化学家发展了各式各样的线性标度方法，它们大多基于密度矩阵的衰减性或电子相关的短程性。