从头计算

量子化学从头计算法研究C（76）的分子静电势

Ab initio Calculation Determine the Molecular Electrostatic Potentials of C_ ( 76 ) Fullerene

二元钠硅酸盐的精细结构和~（29）Si化学位移的从头计算研究

Ab Initio of Fine Structure and ~ ( 29 ) Si Chemical Shift of Binary Sodium Silicate

Mg2Sn的Li嵌入形成能的从头计算

Ab Initio Calculation of the Formation Energies of Lithium Insertion in Mg_2Sn

高级量子化学从头计算法研究N2和H2O分子间相互作用

High Level Ab Initio MO Study on the H_2O Interacting with N_2

高级从头计算法精确研究基态He和Li原子间的相互作用势

An Accurate Ab Initio Calculation on Potential of the Ground States of the He and Li Atoms

Cu2与H2分子的相互作用的价轨道从头计算及Cl研究

Valence Electron Only AB Initio and CI Studies on the Interaction Between Cu_2 Cluster and H_2

C4H5N&（H2O）n氢键团簇的多光子电离与从头计算研究

Multiphoton Ionization and ab initio Calculation Studies of the Hydrogen-Bonded Clusters C_4H_5N - ( H_2O ) _n

InSb的Li嵌入电压轮廓曲线从头计算

Ab initio calculation of the voltage profile curve of Li insertions in InSb

AlI，AlI2分子的结构与从头计算

Structure and Ab initio Calculation on AlI and AlI_2 Molecule

NaF中F心的从头计算

F-Center in NaF Studied by ab initio Methods

CH3I分子的光解离的自旋&轨道从头计算

Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl Iodide

本文用从头计算方法4&31基组计算了H3NH-~++NH3体系的势能面。

In this paper , the potential energy surface of H_3NH ~ + + NH_3 system has been calculated by ab initio SCF method in 4-31G level .

CN自由基的从头计算

Ab Initio Calculation of CN Free Radical

用从头计算分子动力学模拟方法研究了水在Pt（111）表面上的吸附。

The adsorption of water on a Pt ( 111 ) surface has been studied with ab initio molecular dynamics simulation .

我们用原子簇计算的结果说明了结构变化的原因，也用分子轨道从头计算的结果说明了Tc的提高。

The structure change is explained by the results of atomic cluster calculation , and the increase of Tc can be interpreted by the calculation results with the ab initio MO method .

量子化学计算方法中的从头计算法（ABINITIO）在理论上最严格，计算结果最精确。近年来，随着计算机运算速度的不断提高，ABINITIO方法已成为国际量子化学计算的主流。

As widely known , ab initio calculation method is theoretically strict due to precise computation results .

2,2′-双吡啶双氯二价铂化合物Pt（bpy）Cl2（黄色）的电子结构和电子光谱性质的从头计算研究

Ab initio study on the electronic structure and electronic spectrums of yellow Pt ( bpy ) Cl_2

从头计算中Fm（z）积分系列计算的最优方案&向上和向下结合的递推法

Optimal Scheme of Fm ( z ) Integral Sequence Calculations in ab initio Method & Combination of Upward with Downward Recurrence Method

从头计算法对C-C键裂解能的研究

Ab-initio Study on C-C Bond Dissociation Energies of Alkane and Alkyl Benzene

DF分子基态（x~1∑~+）的量子化学从头计算

Quantum chemistry ab initio and the ground state ( x ~ 1 ∑ ~ + ) of DF

（GaAs）1（AlAs）1（001）超晶格电子结构的从头计算

An ab initio calculation of electronic structure of ( gaas ) _1 ,( alas ) _1 ( 001 ) superlattice

爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的适宜性。

Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries .

MnO2上氧气第一个电子转移步骤的从头计算研究

Ab initio Study of the First Electron Transfer of O_2 on MnO_2 Surface

应用量子化学从头计算法，在QCISD／6－31G水平上对在煤转化等离子体反应器的工作气体Ar和H2进行了量子化学计算。

By using ab initio method at QCISD / 6-31G level , working-gas .

利用从头计算和Wade规则对幻数团簇的结构和价键进行了分析。

The possible structures of magic cluster ions were studied by ab initio calculation and the Wade 's rule .

本论文用从头计算法对几种典型的Au（Ⅰ）-共扼体系配合物的激发态电子结构和发光机制进行理论研究。

We study the electronic structures and spectroscopic properties of the excited states of several typical Au ( I ) - conjugated systems by ab initio methods .

本文介绍一个用FORTRANⅣ语言编写的SCF－LCAO－MO法从头计算通用程序。

In this paper a FORTRAN IV general computer program for ab initio calculations ( SCF-LCAD-MO method ) is given .

考虑样品表面的温度效应和曲率效应，基于从头计算的模拟退火算法，计算了Ni（36）Al（19）团簇的低能态结构。

Considering the temperature and curvature effects in sample surface , the structure of the medium-sized cluster Ni_ ( 36 ) Al_ ( 19 ) is calculated by simulated annealing algorithm based on ab-initio method .

密度泛函理论（Densityfunctionaltheory，DFT）以近似能量密度泛函为基础建立的方法可以对分子振动光谱进行理论上的计算，其计算量比从头计算方法小得多，可以计算大的复杂体系。

Density Functional Theory ( DFT ) can calculate molecular vibration spectrum by means of the method based on approximately energy density function . Contrasting with Hartree-Fock , DFT can calculate larger complex matrix for its smaller calculation amounts .

在从头计算的基础上，利用两态模型对溶剂对N{4[（反式）2（4硝基苯基）乙烯基]苯基}N，N二苯氨基分子双光子吸收特性的影响进行了理论研究。

The two-photon absorption properties of N - { 4 - [ ( E ) - 2 - ( 4-nitrophenyl ) vinyl ] phenyl } - N , N-diphenylamine are calculated at ab initio level by use of two-state model .