Hartree-Fock相关论文
We have calculated the nucleon effective mass in symmetric nuclear matter within the framework of the Brueckner-Bethe-Go......
检测现有的Cu~(2+)氧盐矿物结构表明:有一些Cu~(2+)φ_n(φ=O~(2-),OH~-,H_2O;n=4,5,6)配位多面体是(4+2)畸变八面体、四方锥体、......
Hartree-Fock 自洽场(HF-SCF)方法是从头算量子化学的核心方法，其中双电子积分求解为HF-SCF 计算的决速步骤。......
此前我们发展了含旋轨耦合（SOC）的闭壳层耦合簇方法[1],这个方法只在求解耦合簇方程时才考虑SOC且所用分子轨道为实的自旋轨道。与在......
原子核是一个复杂的多粒子量子体系,人们对于核子之间的相互作用和性质尚未了解透彻,现有核力多数为有效的唯象模型,模型参数大多......
利用从头算非限制Hartree-Fock方法,分别计算了甲氧基取代的对一半醌和对一氢化半醌系列的不同组份的自旋密度,用经验的McConnell......
文章回顾了利用相对论Hartree-Fock理论研究核物质对称能的一些相关工作.首先简要介绍了新发展的密度依赖的相对论Hartree-Fock理......
木糖醇是一种重要的糖醇类食糖替代品，被广泛应用于食品的研究与开发中。本文首先给出了木糖醇分子的结构图，并用密度泛函(DFT)......
Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n
本文通过对荣华二采区10...
本文通过对荣华二采区10...
Ab initio calculations of TiHx(x=2,3,4) were performed by HF methods at the levels of 3-21g and 3-21g** basis sets.Their......
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A two-density approach to the general many-body problem and a proof of principle for small atoms and
本文通过对荣华二采区10...
利用密度依赖的相对论Hartree-Fock (DDRHF) 理论研究有限温度下的核物质粗块性质.结果显示:温度使每核子结合能E/A 增加,且影响主......
会议
该文采用Gaussian 98程序,在HF/6-31G-水平上对Adenine(HO)、Thymine(HO)、Cytosine(HO)、Guanine(HO)和Adenine(HO)氢键复合物的......
本文研究了核物理中的有效核力的一些相关问题。基于平均场模型,探讨了应用比较广泛的参数化核力即Skyrme力,和有效的介子核子交换......
本文首先采用密度泛函理论(DFT)方法对(HO) NH分子混合团簇的可能构型进行了几何优化和频率分析,得到一些稳定的结构,通过能量和氢......
学位
Theoretical Study on Ionic Liquid Based on 1-Ethyl-3-Methyl- Imidazolium Cation and Hexafluorophosph
The Hartree-Fock and DFT/B3LYP methods have been employed to investigate the electronic structures of l-ethyl-3-methyl-i......
Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ
The Hartree-Fock method has been employed to investigate the electronic structures of EMIM+ (1-ethyl-3-methyl-imidazoliu......
报道了噻吩(C4H4S)分子9a1+5b2轨道的电子动量谱, 并采用不同大小的基组通过Hartree-Fock和密度泛函方法计算得到了C4H4S分子9a1和......
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报道了环己烯(C6H10)分子2b和3a轨道电子动量谱的首次研究,并且给出了价轨道的电离能谱信息,实验在非共面对称几何条件下的能量多......
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Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT met......
采用Hartree-Fock和密度泛函理论方法研究1-乙基-3-甲基咪唑阳离子(EMIM+)、PF6-、EMIM+-PF6-离子对。氢原子、碳原子、氮原子、氟......
The electron momentum spectra of outer valence orbitals 9a1+5b2 of thiophene (C4H4S) have been studied by binary (e, 2e)......
Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus 72Kr......
以Ｃｕ－ＺＳＭ－５离子交换分子筛为例，利用Ｈａｒｔｒｅｅ－Ｆｏｃｋ和ＤＦＴ理论，对小分子（ＮＯ，ＣＯ和Ｏ２）在Ｃｕ＋上吸附的空间立体模型进行了优化计算 结果表明，ＣＵ＋与小分子之间形成直线形吸附最为稳定，......
Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n
Molecular property parameters of 16 2-formamido-phenylacrylates were calculated with Hartree-Fock and DFT methods at six......
QSPR Studies on lgKow and lgKoc of Fluorobenzenes and Property Parameters Based on HF and DFT Calcul
Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based ......
固体物质的核四极共振频率主要由原子核及核外电场梯度决定,对于同种原子核,核四极共振频率主要由核外电场梯度决定.在不同水平下......
固体物质的核四极共振频率主要由原子核及核外电场梯度决定,对于同种原子核,核四极共振频率主要由核外电场梯度决定.在不同水平下......
利用Hamee-Fock方法，选取6-31G^＊基组对Adenine-Thymine-water氢键复合物可能存在的构型进行了优化，然后用DFF PBE方法，选取6-311＋＋G（3d，3p......
Methanol adsorption in zeolite and phosphorus modified zeolite has been investigated within the cluster model framework ......
乙草胺是我国广泛使用的除草剂之一,其本身及其代谢物对人体都有潜在的危害,通过鉴别乙草胺分子的振动信息,能够直接识别植物中乙......
Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus ^72K......
本文首次获得了环戊酮分子8a1轨道的电子动量谱的实验结果,并且给出了价轨道的电离能谱信息.实验用非共面对称几何条件下的能量多......
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The proton and neutron 1S0 pairing gaps in 13-stable neutron star matter have been studied by using the isospin dependen......
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Theoretical Study on Ionic Liquid Based on 1-Ethyl-3-Methyl- Imidazolium Cation and Hexafluorophosph
Hartree-Fock 和 DFT/B3LYP 方法被采用了调查 1-ethyl-3-methyl-imidazolium 阳离子(EMIM+)的电子结构， BF ? 4 ， PF ? 6 ， EMIM+-BF......
Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate （I
Hartree-Fock 被采用了调查 EMIM (+)(1-ethyl-3-methyl-imidazolium (+)) 的电子结构， CuCl (?) 2， Cu2Cl (?) 3， CuCl2 (?) ， EMIM (......
将新型有机非线性光学分子DCDHF-2-V按一定比例掺入聚甲基丙烯酸甲酯（PMMA）中，采用旋涂方法制备聚合物薄膜。为了得到宏观二阶非线性......
将新型有机非线性光学分子DCDHF-2-V按一定比例掺入聚甲基丙烯酸甲酯（PMMA）中，采用旋涂方法制备聚合物薄膜。为了得到宏观二阶非线性......
The frontier molecular orbitals (HOMO and NHOMO) of CF2BrCl molecule have been firstly investigated by (e,2e) electron m......
【正】 The calculation for ten even-even nuclei of transitional nuclei Zn,Ge,Se andKr is performed by using KB-Ⅱ matrix......
This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global opti-miza......
研究等离子体辐射不透明度和状态方程的核心问题是原子结构计算问题。平均原子一直是主流模型，但有缺陷：电子交换势一直停留在Fermi......
基于第一性原理的Hartree—Fock和密度泛函理论（DFT）混合近似，对纤锌矿ZnO及不同量Be掺杂BexZn1-xO进行了计算．结果表明，Be的掺入导致Be......
综述了分子晶体从头算(密度范函和Hartree-Fock方法)和相关半经验方法的理论研究工作。概述了常压下分子晶体的晶体结构、晶格能、......
运用量子化学中非限制性Hartree-Fock 自洽场PM3(UHF-SCF-PM3)分子轨道(MO)方法计算研究了四硝基四氮杂双环辛烷的气相热解引发反......
Using Skyrme’s density dependent interaction the evolution of nuclear shells has been studied in Hartree-Fock formalism......
Quantum-Mechanical Information Content of Multiples Hartree-Fock Solutions. The Multi-Reference Hart
The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associate......
