自洽场

规则星形高分子之间的相互作用势的自洽场研究

Effective Interaction Potentials Between Regular Star Polymers by Self-consistent Field Theory

温度不为零的自洽场方程&HFB方程的推广

The self-consistent field equations at finite nuclear temperature & the generalized HFB equations

在二维原子自洽场计算中的Gaussian函数展开方法

The Gaussian function expansion method of atomic self-consistent-field computations in two dimensions

Mo、Co主要分布在籽粒中；半经验CNDO自洽场分子轨道法在共价半导体研究中的应用

Applications of Semiempirical CNDO SCF MO to Covalent Semiconductors Studies

利用多重散射Xα自洽场方法研究了H在Al（111）表面吸附的桥位和顶位模型。

The chemisorptions for H / A1 ( 111 ) with bridge site and top site models are studied by SCF-X_a scattered wave method .

应用考虑重叠修正项多重散射Xα自洽场方法，详细研究其重叠修正项对过渡金属配合物分子的价电子轨道的影响。

The influence of the overlapping term on the valence molecule orbitals of transition-metal complexes is studied with the assistance of improved MS-X method .

用重叠球自洽场Xα多重散波法和从头算法对卤化硼的电子能谱作了计算和注释，所得结果与实验结果符合得相当好。

Photoelectron spectra of boron halides have been calculated by overlapping sphere SCF-X_a-SW and ab initio method . Results of the present work are in good quantitative agreement with experimental results .

计算这些gi的步骤叫做哈特力自洽场法。格里高利历法（公历）与自然力量并不融洽。

The procedure for calculating the gi 's is called the Hartree self-consistent-field method . The Gregorian calendar is not in harmony with the forces of nature .

基于DiracSlater自洽场方法，计算了Bi79+离子从低能到高能的光电离截面以及其逆过程Bi80+的辐射复合截面；

The Dirac_Slater method is used to calculate the photoionization cross sections of Bi ~ 79 + from low to high energy .

我们在Hartree-Slater自洽场理论的基础上，以Cs，Xe原子为例，具体计算了其双光子电离截面。

Based on a Hartree-Slater self-consistent theory , we calculate two-photon ionization cross-sections of Cs and Xe as illustrative examples .

用从头算自洽场方法在3-21G水平上研究了丙酮在n→π~＊激发单态（S1（n，π~＊））势能表面上的光解反应。

The dissociation mechanism of acetone in the n →π ~ singlet excited state S_1 ( n ,π ~ ) is discussed using the ab initio SCF MO method at UHF / 3-21G level .

采用自洽场离散变分Xα计算方法，结合红外辐射性能测试，研究了Fe2O3-MnO2-CuO-Co2O3尖晶石AB2O4体系的结构与能级分布状态。

Electron structure and energy level distribution of Fe 2O 3-MnO 2-CuO-Co 2O 3 system AB 2O 4 spinel were calculated by self _consult charge_discrete variation-X α ( SCC-DV-X α ) method , and infrared radiate characteristics of the materials were measured .

用量子化学自洽场分子轨道从头计算方法，采用STO-3G基组计算了MgH~+，Mg2H~+离子的位能曲线与位能面；

The potential energy curve of MgH ~ + and the potential energy surface of Mg_2H ~ + are calculated by quantum chemical ab initio SCF MO method with STO-3G basis set .

我们采用了完全活性空间自洽场方法（CASSCF）对这些双自由基体系进行了计算以确定其自旋状态。

The complete active space self-consistent field ( CASSCF ) calculations have been preformed to these systems to clarify the spin states of them .

采用自洽场离散变分Xα（SCC-DV-Xα）方法对（V0.9950Cr0.0025Al0.0025）2O3体系分别处于25℃及200℃时的电荷分布、态密度、能级结构等进行了研究。

The charge distribution , density of state and level structure are studied with SCC DV X α method in ( V 0.9950 Cr 0.0025 Al 0.0025 ) 2O 3 at 25 ~ 200 ℃ .

利用相空间的手征Ward-Takahashi恒等式方法研究了手征σ模型，得到了π介子和核子的质量，与用自洽场方法得到的结果相一致；

In chiral a model , ~ and nucleon have their mass through the chiral Ward-Takahashi method , which in agreement with the self-consistent method ;

采用Hartree－Fock自洽场方法计算双电子抛物型量子点系统的基态能，并对相关能随量子点强度因子的变化关系进行了讨论。

Calculates the ground state energy of two electron parabolic quantum dot system by using the Hartree Fock self consistent method , discussed the variable relation between the correlation energy and strong factor of quantum dot .

对含温有界自洽场平均原子结构中自由电子的判据作了修改，用分波法和FermiDirac统计处理自由电子。

Criterion for determining free electrons in general SCF average atomic model is revised to describe well the existence of the potential in condensed matter , and , partial wave and Fermi-Dirac statistics are employed for dealing with the resonant electrons and free electrons , individually .

采用DiracHartree模型对16O和40Ca闭壳核作了相对论自洽场计算，计算了结合能、均方根半径等，计算结果与实验值符合得较好。

S. radii of ~ ( 16 ) O and ~ ( 40 ) Ca closed nuclei are calculated with the Dirac-Hartree model , in the framework of relativistic self-consistent field . The obtained results are in agreement with the experimental observations .

自洽场方法研究近场扫描显微镜的分辨率

Study on the Near-field Scanning Optical Microscopy Based on Self-consistent Theory

中低温稠密等离子体电子压强的自洽场计算

Self-Consistent Field Calculation of Electron Pressure for Dense Plasmas with Medium-Low Temperature

复杂嵌段共聚物相行为与力学性能的自洽场理论研究

Theoretical Study on Phase Behaviors and Rheological Properties of Complex Block Copolymers

建立在正则系综的基础上，对自洽场理论模型进行重点介绍。

Based on the canonical ensemble , self-consistent field theroy model was highlighted .

突变复合腔回旋管自洽场理论与模拟

A self-consistent field theory and Simulation for complex cavity gyrotron with abrupt transition

柔性高分子/小分子液晶混合物的自洽场理论

Self-consistent Field Theory of Mixtures of Flexible Polymers and Small Liquid Crystalline Molecules

小原子系统基态能量的自洽场计算

Calculation of The Energy of Small Atom System in Ground State With Self-consistent-field method

异腈与羟基化合物形成氢键的自洽场分子轨道法研究

Investigation of hydrogen bond formation between isonitriles and hydroxyl compounds by SCF MO methods

基于自洽场理论两亲高分子自组装的研究

Self-assembling of Amphiphilic Macromolecules : Self-consistent Field Theory

自洽场方法中广义本征值方程求解及其C++程序设计

Programming in C + + to solve the general eigenvalue equation of self-consistent field

以高斯函数为基组的自洽场分子轨道从头计算程序

The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets