密度泛函方法

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 .

密度泛函方法研究腺嘌呤分子的表面增强拉曼光谱

DFT Study on Surface-Enhanced Raman Spectroscopy ( SERS ) of Adenine

方法应用密度泛函方法对Pt化合物的电子结构及该药物与DNA作用的微观机理进行理论研究。

Methods The theoretical study of the electronic structures and its interaction micromechanism of Pt compounds was carried out by density functional method .

用密度泛函方法（DFT）研究Ni催化炔烃和环氧化物还原偶合反应。

The reductive coupling reaction of alkyne and epoxide has been investigated based on the density functional theory ( DFT ) .

同样我们用Euler-Lagrange和热力学密度泛函方法，求得了其密度分布。

We also use Euler-Lagrange and thermodynamic density-functional theory to obtain the den-sity distribution .

计算结果表明混合势模型可以提高密度泛函方法用于描述气体在MCM-41中吸附等行为的精度，更大限度地发挥密度泛函方法的优点。

This again proves to be that the hybrid potential model incorporating into the DFT method provides a useful tool for characterization of MCM-41 .

我们用Euler-Lagrange和热力学密度泛函方法，得到了系统在有限温度下的粒子数密度分布，发现两者符合得非常好。

Then we use both the Euler-Lagrange and thermodynamic density-functional-theory to get the density distribution . Both agree very well .

用密度泛函方法（DFT）研究了亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的机理。

In the present work , the density functional theory ( DFT ) is employed to study the mechanism of the asymmetrical annular-addition of methylenecyclopropanes ( MCPs ) with 1,3-dicarbonyl compound radicals .

为了能初步说明HA和HYP之间存在差别的原因，我们还分别利用密度泛函方法、CIS方法对HA八种异构体的基态、激发态分子构型进行优化。

To clarify the origin of difference between HA and HYP , we employed the density functional and CIS method to the ground state and excited state of eight isomers of HA respectively .

体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。

Spectroscopic properties of selected systems have been investigated by time dependent density functional theory ( TD-DFT ) .

采用密度泛函方法B3LYP/6-311+G（d，p）和耦合簇方法CCSD/6-311+G（d，p）研究了BH2+与H2O的气相离子-分子反应机理。

The mechanism for the gas phase ion-molecule reaction of BH + 2 with H2O has been investigated by using the B3LYP / 6-311 + G ( d , p ) and CCSD / 6-311 + G ( d , p ) methods .

采用密度泛函方法和平板模型对H2在ZrC（111）面上的反应途径进行了研究，结果表明H2在该表面上的解离易于发生。

Using the density functional theory with the slab model , the dissociation of H2 on the ZrC ( 111 ) surface has been investigated and the result indicates that H2 can be dissociated easily on this surface .

密度泛函方法对BeF分子基态（X~2∑~+）势能函数的研究

Study on the Potential Energy Function for the Ground State ( X ~ 2 ∑ ~ + ) of BeF Molecule by Density Functional Theory

采用平面波赝势密度泛函方法，对单晶氟化锂（LiF）在0~500GPa静水压下的光学性质进行了理论研究，并利用Vinet状态方程和准简谐Debye模型得到了其热力学性质。

The optical properties of single crystal Lithium Fluoride ( LiF ) are investigated by means of a plane-wave pseudopotential density functional theory method in a range of hydrostatic pressure up to 500 GPa .

采用Gaussian98（A.9版）程序密度泛函方法全优化计算了苯与Pt化学吸附作用的位能曲线。

The potential curve on chemical adsorption of benzene on Pt was worked out by computing full-optimally with density functional B3LYP / LanL2DZ method from Gaussian 98 ( A.9 version ) .

本文采用平板模型和簇模型相结合的密度泛函方法研究了NiO体相、表面相以及一些重要的吸附反应的电子结构，并着重在轨道相互作用本质上研究了这些反应体系的电子结构性质。

In this paper , we study the electronic structures of NiO bulk , surfaces and some of its important adsorption reactions with DFT method by combining the cluster model and slab model , and we have studied the properties of these electronic structures in nature of orbital interaction .

密度泛函方法研究辣椒碱分子的结构和性质

Studies on structures and properties of capsaicin by density functional theory method

含时密度泛函方法模拟氦原子高次谐波的产生

Time dependent density functional theory for high order harmonic generation of helium atom

用密度泛函方法研究质子化苯基丙酮-水团簇

DFT Study on the Complexation of Protonated Acetophenone-Water Clusters

甘氨酸晶体结构和振动频率的密度泛函方法研究

Structure and Vibrational Frequencies of Glycine Crystal : a Density Functional Theoretical Study

金属中电子结构的密度泛函方法与正电子湮没技术

The Density Functional Theory of Electronic Structure in Metals and the Positron Annihilation Technique

用密度泛函方法计算乙酰丙酮铁加氢反应的自由能

Calculation of Gibbs free energy of iron acetylacetone hydrogenating reaction by density functional theory

应用密度泛函方法对钒掺杂NaTaO3体系进行了能带结构和态密度的理论模拟。

Density functional theory was applied to conduct simulated calculation of band gap structure and DOS .

用拉曼光谱和密度泛函方法研究了尿素和磷脂溶液的相互作用。

The interaction of lipid with urea was studied by means of Raman spectroscopy and quantum chemical calculations .

密度泛函方法是目前发展最快、普及最为广泛的理论方法。

Now density functional theory ( DFT ) is the fastest growing and the most popularly accepted theoretical method .

而密度泛函方法已经成为计算材料学领域中最重要的理论方法。

Density functional theory ( DFT ) has become one of the most important methods in computational materials science .

采用密度泛函方法研究了.OH自由基与腺嘌呤的5个加合反应。计算表明，在。

The adduction reactions of OH radical with cytosine have been studied by using density functional theory ( DFT ) .

密度泛函方法是目前唯一有可能应用于大分子体系的第一性原理计算方法。

Density function theory is currently the exclusive method that may be applied to the first-principle calculation of macromolecular systems .

本文用密度泛函方法研究了6种具有推拉结构的有机发光分子的电荷注入及传输特性。

The charge injection and transport properties of six organic light-emitting molecules with push-pull structures have been studied by theoretical calculations .

本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。

We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach .