Comparation between the electrostatic potential figures,the effect of fullerene electron correlation has been analyzed.
分别在Hartree-Fock和密度泛函B3LYP理论下,用6-31G*基组研究了C60和C70分子的静电势,比较了这方法计算得到上述分子静电势值的大小,静电势图形和静电势差值曲线,分析了富勒烯的电子相关效应。
On the basis of the correct understanding of porphine structure,the S_(4) axis of protonated porphine is obtained first in theory by MP2 and B3LYP methods considering electron correlation energy,which is in agreement with crystal analysis experiments.
在正确认识卟吩结构的基础上,选用考虑电子相关的MP2和B3LYP方法,从理论上得到质子化卟吩的S4轴,与晶体衍射实验的结果一致。
Porphine structures are fully optimized by using MP2 and two kinds of DFT me thods 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 。
A general procedure is introduced for calculation of the electron correlation energy, begining from a single Hartree-Fock determinant.
介绍了从单Hartree-Fock 行列式出发计算电子相关能的一种普遍方法,即在组态系数中引入二次项,用修改后的组态相互作用理论方程,计算所得的总能量仍具有大小一致性。
And the electron correlation energy of ArHF and ArFH calculated by MP2(full)/6-311++G(d) method differ very little.
应用 RHF/6- 31 1 + + G( d)、MP2 /6- 31 1 + + G( d)量子化学理论计算方法 ,对 Ar HF和 Ar FH异构体系进行了理论探讨 ,结果表明在 0 K时 ,Ar HF分子比 Ar FH分子稳定 ;MP2( full) /6- 31 1 + + G( d)计算得到的 Ar HF和 Ar FH体系的电子相关能相差不大 ,并且发现此类范德华分子络合物的电子相关能可以从其组成的 Ar原子和 HF分子的电子相关能之和来近似计算 。
Making use of the method for calculating electronic correlation energy in reference ,with considering electronic correlation effect,we propose a new method to calculate interactive potential between molecules,and calculate the potential of He He.
利用文献［１］提出的计算电子相关能方法，考虑到分子间相互作用时电子的相关效应，提出一种计算分子间相互作用势的新方法，并且计算了Ｈｅ－Ｈｅ相互作用势。
Influence of electronic correlation on FWM and XPM in Si-EDFAs and Te-EDFAs;
电子相关性对硅基和碲基EDFA中四波混频与互相位调制的影响
Additivity of Group Contribution of Electron Correlation Energies in Linear Alkyl Fluorides
线性氟代烷烃电子相关能的基团加和性(英文)
Quadratic configuration interaction: A general technique for determining electron coreclation energies;
二次组态相互作用理论——确定电子相关能的一种普适性技术
Research on Correlation between Topological Index ~mP and Valence Electron Orbit Energy;
拓扑指数~mP在价电子轨道能量中的相关性研究
STUDY ON STOPPING POWER OF MONO-ENERGETIC ELECTRONS IN THE EXPERIMENT TO VERIFY RELATIVISTIC RELATIONSHIP BETWEEN MOMENTUM AND ENERGY WITH β PARTICLES
β粒子验证相对论动量-能量关系实验中单能电子阻止本领的研究
Of or relating to changes in molecular energy states associated with the vibrational energy of atoms.
电子振动的分子能量状态改变的或与此有关的，与原子的振动能量相关
to include the electron, the muon, and their associated neutrinos
包括电子、介子以及与他们相关的中子
Interactions and Energy Relationships between Heavy Metal Ions and Clay Fractions of Constant Charge Soils;
重金属离子与恒电荷土壤黏粒的相互作用及能量关系研究
Correlation between Rheological Behavior and Conductive Property of Carbon Black Filled Polymer Composites;
高分子/炭黑复合材料流变行为—导电功能的相关性研究
Correlativity between the topological index ~mE of valence electron orbit energy and the acidity of inorganic hydrides
价电子轨道能量指数~mE与无机氢化物酸性的相关性
Linear Dispersion Relation for Electron-positron Plasma in Relativistic Regime
相对论正负电子对等离子体色散关系
Relation between ionization energy of isoelectronic atom & ion and atomic number;
等电子原子离子的电离能与原子序数的关系
The Development of Single-phase IC Card Electrical Energy Instrument Made up of Electronic Elements for Multi-level Electrical Prices;
电子式单相复费率IC卡电能表的研制
Interaction Energy Involving Image Charges Obey the “Equal-Value Relation”;
与电象有关的相互作用能是等值关系
Legal Issues on E-mail Evidence of E-government;
论电子政务中电子邮件的相关法律问题
Electric Fields Calculation Related to ESD Based on Improved Dipole Model
改进型偶极子模型的静电放电相关电场计算
Association Study on the Association Between the Type of Mother-child Relationship and the College Girls’ Ability to Along Well
母子关系与女大学生友好相处能力的相关性
Discussion on the Relationship between E-Government, E-Commerce and E-Community and Their Respective Roles;
试论电子政务、电子商务、电子社区的相互关系与作用
Voltage Sags in Distribution Networks and Relative Issues on Power Quality;
配电网络电压凹陷及相关电能质量问题研究