势能面

研究结果表明，反应主要在单重态势能面上进行。

The computational results show that the title reaction is more favorable on the singlet PES than on the triplet PES .

在单重态势能面上，反应物通过无能垒过程形成最初的加成物，最初形成的富能的中间体能进一步发生断裂和异构化反应。

On the single PES , the initial adduct of the reactant is barrierless and released lots of energy available for further reaction .

计算是在（n，π＊）激发三重态势能面上。

The calculations are based on ( n ,π) excited triplet energy surface .

S2O分子的局域势能面和振动光谱的解析

Local potential energy surface and vibration analysis for the S_2O molecule

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 .

Na2O2体系半经验势能面

Semiempirical potential energy surface of the na_2o_2 system

XHn型分子的红外光谱、势能面和偶极矩面研究

Study on the Infrared Molecular Spectroscopy of XH_n Type Molecules

目前，H2O~+激发态的理论数据还不多，激发态的势能面计算是H2O~+理论计算的重要一环。

Nowadays , it is an important step to study the potential energy surface of H2O + considering few data of the excited state of it .

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

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 .

根据CD4分子的C3v对称性，选取了Jordan和Gilbert提出的半经验势能面。

The semiempirical potential energy surface which has been developed by Jordan and Gilbert is employed .

OCS电子基态势能面与振动光谱的理论研究

Potential Energy Surface and Vibrational Spectrum of OCS

基态HO2根势能面特性分析和HO2束缚态的计算

Characteristic analysis of dmbe ⅳ potential energy surface for ground state HO 2 and bound state calculation for HO 2

Rgn-N2O型复合物的分子间势能面和振转光谱的理论研究

Theoretical Study of Potential Energy Surfaces and Ro-vibrational Spectra for Rg_n-N_2O

双电子机理中，单重态势能面和三重态势能面的交叉导致稳定产物为三重态V（OH）2+。

The crossing point between singlet and triplet potential energy surfaces ( PESs ) results in the stable product triplet V ( OH ) 2 + in the two-electron mechanism .

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 .

结果表明：（1）上述质子传递反应均具有双阱型的势能面，质子沿N（1）、N（2）连线直接传递；

The results show that : ( 1 ) there are two potential wells on each potential surface of these four systems and the proton transfers directly along the line between the two nitrogen atoms ;

这些新的发展，使杂化CC方法有望成为研究势能面和双自由基性质分子的有效手段。

With these new developments , the hybrid CC methods are expected to become promising tools for studying potential energy surfaces and molecules with diradical characters .

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 .

计算中采用了LSTH、BKMP和PK三种势能面，计算了三个碰撞体系的积分截面、微分截面、分波截面和反应几率。

The integral , differential , partial wave cross sections and reaction probabilities are calculated for the three collision systems .

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 .

用势能面正确描述了O（1D）+H2→H2O→OH+H通道反应的性质。

The potential correctly described the character of pathways in the O ( 1D ) + H2 → H2O → OH + H reaction .

在此无格点KMC方法中，使用了Dimer算法在势能面中搜索鞍点和低能盆底。

The saddle points and basins on the potential energy surface are tentatively located with the Dimer algorithm .

H3~+离子与O原子的反应对星际云化学有着重要的意义，它为星际云中合成H2O提供了可能的途径，为此，我们构造了激发态H3O~+（T）的全局势能面。

The reaction of H3 + ion and 0 atom provides a pathway for synthesizing H2O in interstellar clouds , thus it has attracted a great deal of experimental and theoretical studies in the past few years .

热动力学计算的结果排除了H＋NF2反应在三重态势能面直接产生NF（X）的可能。

The calculated thermodynamic and kinetic results preclude formation of NF ( X 3 Σ) by the direct reaction of H + NF 2 on the triplet potential surface .

此外，还用该势能面计算了OCS同位素分子的振动能级，计算结果与实验值也十分吻合。

The vibrational energy levels for some isotopomers of OCS are also investigated using the optimized potential and in excellent agreement with the observed values .

C-H键活化步骤涉及势能面交叉，且自旋交叉与动力学相关。

The entrance channel of the C-H bond activation step involves the spin cross between the singlet and triplet potential energy profiles .

应用量子化学从头算和密度泛函理论（DFT），对CS自由基与O2分子反应的单、三重态势能面进行了研究。

Using the ab initio calculation and density function theory ( DFT ), the singlet and triplet potential energy surface ( PES ) of the CS + O2 reaction were studied .

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 .

在abinitioHF/631G水平上求得硝酸乙酯二聚体势能面上的四种优化构型和电子结构。

The geometries and electronic structures of ethyl nitrate and its dimers have been calculated by using the ab initio method at the HF / 6-31G level for the first time .