查询词典 ab initio

The isomerization reaction of CH_2XH→CH_3X has been studied by the ab initio and quantum topological analysis method.

利用从头算和量子拓扑方法讨论了CH2XH→CH3X异构化过程的反应机理。

The ab initio calculations have been performed on the reaction paths of 1, 1- and 1, 2-dehydrogenation of methylamine by the Intrinsic Reaction Coordinate method.

东北师范大学化学系。长春(130024)摘要：本文用内禀反应坐标法对甲胺的1，1-和1，2-脱氢反应途径进行了微观动力学解析。

Molybdenum trioxide ; ab initio calculation ; bonding property ; electronic structure ; proton adsorption

氧化钼；从头计算；成键特征；电子结构；质子吸附

The geometric structure, frontier orbital coefficients and frontier electron densities of the important lubricating oil additive Zinc dialkydithophosphate are investigated by using ab initio method.

采用量子化学从头算法，全优化计算了二烷基二硫代磷酸锌化合物的平衡几何构型和成键特徵，用前线轨道能级和组成以及前线电子密度等参数，探讨了ZDDP的润滑机理。

The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.

本文用量子化学从头计算方法研究了1－苯基杂氮硅三环的电子结构和化学键。

Then, the scale of the point charge used to simulate the environment effect was determined using ab initio HF method.

通过量子化学计算，确定了模拟环境效应的点电荷规模的大小。

On the knowledge of vibration of polyatomic molecules, it has gonethrough the change of two stages: from normal mode model to local modemodel. In present, there mainly are two methods to deal with this problem:the traditional approach, namely ab initio, based on solving Schr〓dinger equa-tions of molecular vibration, and the algrbraic approach based on group theory.

在对多原子分子振动问题的认识方面，人们经历了从简正模模型到局域模模型转变的过程，而在处理方法上目前主要有两种：基于求解薛定谔方程的从头计算法和基于群论方法的代数方法。

The mechanism and kinetics for the decomposition of pyruvic acid and benzoylformic acid have been studied by using the ab initio RHF/6-31G method.

用从头算方法在6-31G的水平上研究了丙酮酸和苯甲酰甲酸热分解反应的机理。反应过程中各驻点都进行MP2相关能校准。

In this paper, we used the ab initio calculation method of quantum chemistry to calculate the molecular structure and nature about the chromium.

本文用量子化学的从头计算方法计算研究了相关铬分子的结构和性质。

The reaction of O( 3P) atom with CH 3 radical was studied by Density Function Theory and ab initio MO methods.

用分子轨道从头算和密度泛函理论中的B3LYP方法以及适中基组 6 - 311+G(2df，2p)对氧原子与甲基CH3反应进行了系统的研究。

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。