反应势能

氧气和CS自由基反应势能面的密度泛函理论研究

Theoretical Study on Reaction Mechanism of the CS Radical with Oxygen

在B3LYP/6-311G（d，p）水平上对反应势能面上的各驻点进行几何构型的全优化；

Geometries of the stationary points on the potential energy surface have been optimized at B3LYP / 6-311g ( d , p ) level .

金属Ir4簇催化乙烯加氢反应势能面的理论研究

A density functional theoretical study on the potential energy surface of the ethene hydrogenation catalyzed by metal Ir_4 cluster

硝基甲烷异构化反应势能面的ABINITIO研究

Ab initio Study of the CH_3NO_2 Rearrangement Potential Energy Surface

BH2~+与C2H2反应势能面的量子化学研究

Quantum-chemical Investigation on the Potential Energy Surface of the Reaction of BH_2 ~ + with C_2H_2

一维精确量子散射研究&H+ClH（u）在反应势能面上的振动去激

Collinear Exact Quantum Scattering Study & Vibrational Deactivation of H + ClH ( v ) on a Reactive Potential Energy Surface

采用量子化学MNDO法，计算了氟代甲酰胺和N氟代甲酰胺的1，2氢迁移异构化反应势能面上的反应路径。

The reaction pathways of1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry , MNDO method .

势能面（PotentialEnergySurface）：在分析电子转移反应势能面特征的基础上指出了反应势能面所包含的主要成分以及影响势能面的主要因素。

Potential Energy Surface : On the basis of the analysis of the potential energy surface the character of the electron transfer reaction , the component of the potential energy surface and the key factors that affect the potential energy have been pointed out .

为获得更为准确的反应势能面信息，采用高水平QCISD（T）方法对各驻点及反应路径上选择点进行了单点能校正。

To gain more accurate potential energy surface , single point energies of all the species and the selected points along the minimum energy path are refined at the QCISD ( T ) level .

通过分析反应势能曲线，找到了最佳的反应路径。

Through the analysis of the reaction activation energy curves , we find the best reaction path .

具体计算了卟吩和这2个β-烷基卟啉异构化的反应势能剖面，以及卟吩反应与它们的反应速率常数的比值。

The reaction potential energy profiles and the ratios of the rate constant of porphine isomerization and β alkyl porphyrin ones are calculated in detail .

在B3LYP/6-311G水平上优化了反应势能面上各稳定点的几何结构。

All predicted structures of the stationary points on the potential energy profile are optimized at the B3LYP / 6-311G ( d , p ) level .

运用这种计算方法对反应势能面上其它驻点进行几何构型优化，得到了的一个过渡态结果和一个中间体。

Using this method the reaction potential energy surface of other stationary points were optimized geometries , has been the result of a transition state and one intermediate .

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

In Chapter 2 , introduces elementary theory and quantum chemistry computation methods , which mainly contained the reaction surface , crossing rules of the potential energy surfaces , tradition transition state theory , spin-orbit coupling mechanism , rules for intersystem crossing and natural bond orbital theory .

使用多种方法对该反应反应势能面上的反应物和产物构型进行几何优化，通过比较，确定了QCISD/6-311++G（d，p）方法为最优方法。

Use various methods to the reaction potential energy surface of reactants and products geometry optimized configuration , by comparison , established QCISD / 6-311 + + G ( d , p ) method for the optimal method .

另外，论文用多种方法研究了DMNA和NH2NO2中N-N键断裂反应的势能面，根据Morse函数形式，提出可用于较大分子中N-N键断裂的势能面计算的拟合Morse参数方法。

According to the form of Morse function , we found that the PESs of N-N bond dissociation reaction in large molecule can be obtained by fitting Morse parameters using a polynomial function .

偶氮类分子光致异构反应的势能面特征

Potential Energy Surface Character of Photoisomerization of Azo Compounds

分子反应的势能面图示

Illustrating Molecular Reaction on Potential Energy Surface

首先，我们在RHF/6&31G级别上研究了乙酰胆碱的水解反应的势能面，找到了反应过程中的两个过渡态和连接这两个过渡态的中间体。

First of all , the potential energy surface of the reaction system has been investigated at HF / 6 - 31G level , and two transition states and an intermediate linking the two transition states have been found .

在高级电子相关组态相互作用QCISD（T）/6-311+G（d，p）水平上进行了单点能计算，得到了反应体系的势能面信息。

Single point energies have been calculated and the potential energy surface information has been obtained at the high-level electron-correlation QCISD ( T ) / 6-311 + G ( d , p ) level .

丙烯腈的光解离机制：反应路径和势能面交叉的从头计算

The Photodissociation Mechanisms of Acrylonitrile : Ab Initio Calculations on Reaction Channels and Surface Intersections

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 .

确定了可能的反应通道，获得反应势能面。

The possible channel and the potential energy surfaces have been obtained .

最后，根据相应的化学反应，研究，这些反应的势能面的静态反应特点。

Finally , according to the corresponding studies of chemical reaction , the static characteristics of potential energy surface in the reaction of Se + CO , SeC + O , SeO + Cwas concluded .

态分辨的极化依赖的微分反应截面和极化参数显示产物极化并非各向异性分布，这意味着在反应过程中由于势能面上存在一个深势阱从而形成了长寿命的复合物。

The state-resolved polarization-dependent differential cross sections and polarization parameters show that the product polarization tends toward a less anisotropic distribution , which indicates existence of a long-lived complex during the reaction because of the existence of deep well on the potential energy surface .