从头计算法

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

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 .

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

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

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 .

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 .

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 .

用量子化学从头计算法对氟原子与羟亚甲基CH2OH在势能面上的反应进行了研究。

The potential energy surface of the reaction of F atom with · CH2OH is studied by ab initio MO method .

本文以Zn2~+与Zn2~（2+）体系势能曲线从头计算法研究为例，探讨了提高计算速度的若干有效算法。

For speeding up and time-saving in the calculation of potential energy curve using quantum chemical Ab initio method some efficient algorithm techniques are reported taken the systems Zn_2 ~ + and Zn_2 ~ ( 32 + ) as an example .

对STO-3G和双ζ从头计算法采用这个模型计算H2，N2，F2，HF，BF，CO等双原子分子总能量，其结果都有明显改进。

Using this model , the total energies of the diatomic molecule H2 , N2 , F2 , HF , BF and CO were calculated by ab initio method with STO-3G and double ζ . The result were obviously improved .

我们利用从头计算法和密度泛函方法描述分子以及原子团簇的电子结构，采用Dewar，Chatt，和Duncanson（DCD）模型可计算出分子轨道与金属态的相互作用能。

So we can use ab initio method and DFT to describe electronic structure of molecule and atomic group . Using Dewar , Chatt , and Duncanson 's ( BCD ) model can count out the interaction energy between molecular orbit and metal state .

相对论赝势的从头计算法研究铀酰离子电子结构

Relativistic Pseudopotential ab initio Study of Electronic Structure in Uranyl Cations

β-丙醇酸内酯气相热分解反应的过渡态&从头计算法研究

The transition state of the gas phase pyrolysis of β - propiolactone

从头计算法研究乙酰胆碱构象和分子静电势

Ab Initio Study on the Conformation and Molecular Electrostatic Potentials of the Acetylcholine

量子化学从头计算法计算石墨微晶中碳原子的净电荷

Determination of net charge of carbon atoms in graphite crystallite by ab initio calculation method

用从头计算法研究甲烷质子反应的微观机理

An ab initio study on the microscopic mechanism of the reaction of methane and proton

从头计算法研究取代锂卡宾正离子的分子轨道和稳定化能

An Ab Initio Investigation of the Molecular Orbital and Stabilization Energy for Substituted Lithium Carbene Cations

通过对氨基酸偶极离子的核磁共振计算，比较了从头计算法和密度泛函两种方法的优劣。

In addition , ab initio method and DFT method were compared by the computing the 1H-NMR of amino acid zwitterions .

使用从头计算法对溴原子与丙烯发生的夺氢和加成反应的反应势能面进行了研究。

The potential energy profiles of the two reaction pathway , i.e . hydrogen abstraction and addition between atomic bromine and propene have been studied by the ab initio methods .

本文用从头计算法（UMP2/6-31G）对氟与二氟乙烷的与1位、2位碳相连的氢的抽提氢反应进行研究。

The two possible hydrogen abstraction reactions of F atoms with CHF2CH3 ( HFC - 152a ) have been studied by ab initio methods at UMP2 / 6 - 31G level with energy gradient technique .

采用从头计算法在RHF/STO-3G水平上对石墨微晶中不同位置碳原子的净电荷进行量化计算；研究碳原子的净电荷与炭材料的微观结构变化规律；

The net charge of carbon atoms in graphite crystallite was determined by ab initio calculation employing RHF / STO-3G basis , and the relationship between net charge of carbon atoms and structure of carbon anodes was investigated .

用从头计算分子轨道法（abinitioMO）计算了[Tc（CO）3（H2O）3]+及它的几个衍生物的几何结构和成键。

The structure and bonding of [ Tc ( CO ) 3 ( H 2O ) 3 ] + and some of its derivatives are calculated by using ab initio MO method .