查询词典 ab initio

In this paper, high-level ab initio and density functional theory are used to theoretically investigate multi-channel radical reaction. The mechanism and kinemics of radical reaction are studied in our paper. We choice three typical systems which are gaseous phase molecules. Some beneficial results have been obtained.

本文用高水平从头算方法研究了多通道自由基反应的机理和动力学，选取三个有代表性的气相分子反应体系进行了研究，通过对这三个体系的分析得到了一些有益的结论。

The parameters for γ-gauche effect were developed from the ab initio calculations of diads.

利用从头计算的结果对谱图作了相应归属，并分析了PNIPAAM的立构规整度。

Using Density Function Theory we receive the ground states of GaN and GaN2 are X 、X2B2 respectively.Murrell-Sorbie analytical potential energy functions of GaN have been derived by using ab initio data and the least-square fitting method, and harmonic frequency, force constant and spectroscopic data also have been calculated.

基于量子化学计算得出GaN和GaN2 基电子态及其离解极限之后，利用计算数据和最小二乘法得到了GaN 的M-S解析势能函数，并计算出各态的谐振频率、力常数和光谱数据。

Geometries of two-dimentional hexagonal net and one-dimentional chain of C36 polymers were optemized by using PM3 and B3LYP/6-31G method. Their electronic structure and stability were also discussed . Band structure were calculated at ab initio level . Compered to the solo C36 molecular ,the results indicated that C36 unit"s structure in the polymers changed obviously and the polymerization increased the system"s stabilities .

本文在系统总结具有纳米尺度的碳团簇研究现状的基础上，着重开展了如下四方面的工作：首先采用PM3和B3LYP／6-31G方法对2D六方网状，以及1D链状C36聚合体的构型进行全优化，探讨了其电子结构和稳定性；并在从头算水平上计算了相应的能带结构。

A high level ab initio method and an ABEEM/MM model had been applied to study the hydronium ion clusters H3O＋(H2O)n (n＝1～6). The low energy geometries had been optimized and the binding energy and the stability had been discussed, revealing the preponderant existence of the local structure of the H3O＋(H2O)3 cluster.

应用高水平的从头计算方法和ABEEM/MM模型，研究了水合氢离子团簇H3O＋(H2O)n (n＝1～6)，优化得到了低能构象，探讨了其结合能和稳定性，显示出H3O＋(H2O)3局域结构的优势存在。

The close coupling calculation of rotationally inelastic collision of He with Na_ 2 is first performed by employing a recently computed ab initio potential energy surface.

在已经拟合好的He-Na2体系势能面上，根据原子-双原子分子的非反应性碰撞动力学的相关基本理论，在空间固定坐标系下，采用严格的密耦方法求解了He原子和Na2分子的转动非弹性碰撞动力学方程。

In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.

第二章阐述了分子轨道从头算方法的基本原理和非弹性散射计算的基础理论。

Interatomic potential; Quantum chemistry ab initio calculation; Fitted pair potential; Iron cluster

原子间相互作用势；量子化学从头计算；拟合对势；铁团簇

Based on the quantum chemistry ab initio calculation method, density functional theory method's ultrasoft pseudopotential method and semi-empirical interatomic pair potential combined, the cohesive energy of martensite crystal cell of the high-carbon alloy steel DM8A and DM8 was calculated.

利用量子化学从头计算方法、密度泛函理论的超软赝势方法与半经验原子间相互作用对势相结合，计算出高碳合金钢DM8A钢和DM8钢马氏体晶胞的结合能信息。

The quantum chemistry ab initio calculation method and semi-empirical interatomic pair potential were combined, and the crystal cell models of the alloyed Austenite in "the empirical electronic theory for solid states and molecules" were consulted. The cohesive energy information of Fe-C-Me Austenite crystal cell was calculated.

利用量子化学从头计算方法和半经验原子间相互作用对势，并参考"固体与分子经验电子理论"中的合金奥氏体的晶胞模型，计算出Fe-C-Me奥氏体晶胞的结合能信息。

I'm strongly against the death penalty — it's an eye for an eye.

我不赞成死刑——这是以牙还牙的报复行为。

And to get you the support you need, we're enlisting all elements of our national power: our diplomacy and development, our economic might and our moral suasion, so that you and the rest of our military do not bear the burden of our security alone.

并给你们所须的支援，我们正徵召国家所有各种的力量：我们的外交及发展，我们的经济力量与道德劝说，所以你们与其他军人不须要孤独地负起国家安全的责任。