Hartree相关论文
We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density functional theory by using a ......
Ab initio simulation of the sum-frequency generation response of optically active liquids in the pre
Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the......
Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have develope......
The AA-stacked bilayer graphene/α-SiO2(001)interfaces with Si terminated atoms are studied in the presence of an electr......
Quinolones are the subject of much research as antibacterial compounds and as a new class of antitumor agents.The proton......
实验研究了硫酸铵溶液的拉曼光谱特征,得到了硫酸铵溶液中SO2-4的几种典型拉曼特征峰,发现SO2-4浓度和对应的拉曼峰强度间存在线性......
Synthesis, Structure and Quantum Mechanical Calculations of Methyl 2-(5-((Quinolin-8-yloxy)-methyl)-
The title compound was synthesized by the base catalyzed reaction of 5-((quinolin-8-yloxy)methyl)-1,3,4-oxadiazole-2(3H)......
By using a multi-configurational time-dependent Hartree–Fock(MCTDHF) method for the time-dependent Schr ?dinger equatio......
采用核磁共振氢谱(~1H NMR)和量子化学(QC)方法研究不同温度下乙醇水溶液和乙二醇水溶液中醇与水之间的相互作用。观察实验结果发......
Within a Su-Schriffer-Heeger model modified to include electron-electron interaction and an external electric field,we i......
The isotope shifts of the 2s~2 ~1So to 2s2 p ~1P_1 and ~3P_1 transitions in the four-electron beryllium atom are calcula......
本文用量子化学从头计算方法对Be_2~+、(Be_2O)~+及(Be_2O_2)~+等含铍一价正离子作了计算和研究.分别优选了它们的构型,获得了一系......
用AM1方法（采用非限制的Hartree－FockUHF计算）研究取代乙烯CH2＝CHR（R＝CH3，CHO和CN）与环己-1,3-二烯的热Diels－Alder加成反应.结果表明，反应存......
Theoretical Study on Gas-phase Pyrolytic Reactions of N-Ethyl, N-Isopropyl and N-t-Butyl Substituted
Density functional theory (DFT) and ab initio methods were used to study gas phase pyrolytic reaction mechanisms of......
A descriptive account is given of recent experimental and theo-retical studies of partial-channel photoionization cross......
在紧邻原子轨道重迭的假设下,应用哈德里-福克-罗堂(Hartree-Fock-Roothaan)自洽场理论推导了直链共轭烯烃的电子能谱。讨论了共轭......
3d-RADIAL WAVE FUNCTION AND ITS APPLICATION (Ⅰ)——Semi-Empirical Radial Wave Function and Spectra for
THE double-ζ function form of radial wave function is discussed,and the semi-empirical double-ζ radial wave functions......
测定电子亲合能的方法虽多,由于实验困难,故元素的电子亲合能数据尚少,且可靠性较差。因此有人由理论直接估算电子亲合能,如 Gloc......
氦氖激光器应用颇广,故氮氖系准分子,分子离子的情况为人们所关心。[HeNe]~(2+)是HF的等电子系,它的量子化学计算可和HF对照,有一......
本文由从头算Hartree-Fock(STO-3G)MO法来探讨叔丁基过氧化氢(BHP)与N,N-二甲苯胺(DMA)的反应机理。该反应是由如下三种反应组成的......
用 LEMAO-3G 基组计算苯分子,优选轨道指数调节因子时,考虑到π键和σ键的差异而将ζ_(C2π)和ζ_(C2π)分开优选,得到苯的最佳调......
用LEMAO-3G作为基函数集合,优选出苯分子的最佳调节因子组:ζ_(H1s)=1.26,ζ_(c1s)=1.0039,ζ_(c2σ)=1.1043,ζ(c2π)=1.00761.用......
分子的芯电子和价电子电离能可用XPS和UPS测得,并可作理论上的近似计算,其中ab initio Hartree-Fock SCF LCAO-MO法是目前广泛采......
The organic π-conjugate d polymers are of major interest materials for the use in electro-optical and no nlinear optica......
本文给出了Te,Dy和Au的KLLAuger电子能g的相对论的Hartree-Fock-Slater的计算值,并与实验值作了比较,两者符合的较好对于Te,Au偏离......
改进的间略微分重叠(M2NDO/1,2,3)法由Dewar等人于1969-1975年相继提出,其中MINDO/3法迄今仍被认为是近似方法中对分子的基态性质......
本文采用Hartree-Fock自洽场分子轨道从头计算方法,选用STO-3G极小基组,对重氮酮的Wolff重排反应最后一步,以及乙烯酮的光分解反应......
本文提出一种确定重元素合理的CNDO/2参量的简易可行方法。其要点是先通过原子的CNDO/2的计算,令其价轨道能级逼近Hartree-Fock极......
优化了计算平衡几何态分子电子能量的两个新方程.优化方程应用于有代表性的包含8到48个电子的49个多原子分子.与自洽场(SCF)值加以......
采用环状原子簇(H_3Li)_4体系模拟掺杂聚乙炔,进行了ab initio限制性Hartree-Fock自洽场分子轨道计算,得到该体系总能量、能级、键......
本文根据量子力学能量最低原理,以 Hartree-Fock 极限值为标准,通过大量的优选计算,将徐光宪等人提出的改进 STO—3G 从头计算基函......
从简化的电子运动方程出发,通过电子等效碰撞频率的修正因子依赖于介质电导率张量的假设,推导出弱电离气体折射指数的一个初等函数......
采用大型计算机的量子化学分子轨道理论计算,在我国可认为发端于七十年代末期,而于八十年代以来有了长足的进展:计算方法和程序渐......
由于电子能谱的发展,使得对原子和分子中电子的结合能能精确测定。氧分子的电子能谱已经比较详细地研究过,这样就能借助较精确的......
分子的自旋轨道耦合常数对分析分子光谱的精细结构有重要意义。Richards等自七十年代起利用Hartree-Fock波函数,非经验地计算了一......
在Hartree-Fock-Roothaan方程所代表的自洽场分子轨道理论的框架内,本文提出了分子轨道的成键能概念,可以普遍地应用于判断分子轨......
We calculate the energy eigenvalues and the sate functions of one-electron Quantum Dot (QD) by using a combination of Qu......
This study involves initial Hartree-Fock and Density Functional theory calculations onthe molecular recognition of the ......
Harmonic vibrational frequencies of HN3 and CH3N3 molecules and their several isotopomers are calculated using HF, MP2 ......
Ab initio method under the effective core potential (ECP) approximation is employed to study the reaction mechanism of c......
The chemical shift of 23Na in excimer NaXe was measured by using nuclear magnetic resonance (NMR) spectra, which is in g......
The reactivity of radical-molecular addition reaction was studied in terms of density-functional theory (DFT) and Hartre......
The sulfides of transitional metals chromium[1-3] and iron[4] are of great importance inmaterial and biology sciences du......
General Formulations of Finite-field Method Classifiedby Symmetry for Molecular Linear and Nonlinear
The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk ......
The potential acting on an electron within a molecule (PAEM) is formulated, and then calculated using the ab initio MELD......
