bdes

The NBO analysis revealed that the C-H BDEs of hydrocarbons were dependent on the hybridization of the parent compound, the hybridization of the radical, and the spin density of the radical. A good quantitative relationship among BDEs and the three parameters was found.

通过自然键轨道法分析发现，烃类化合物的碳氢键解离能与母体的碳氢键杂化轨道成分p%，自由基奇电子轨道杂化成分p%及自由基的自旋密度三个参数之间存在较好的定量关系。

On the basis, utilizing Visual C++ programming language, a knowledge based Brake Design Expert System ( BDES) was developed primarily.

在此基础上，利用Visual c++程序设计语言，初步开发了一套汽车制动器设计专家系统（BDES）。

Therefore, for small-and medium-sized molecular system of azido compounds with removing azide groups, MP2/ 6-31+ G method well be a reliable method to calculate the BDEs.

因此，当计算这些中小型叠氮化合物中离解掉叠氮基的键离解能时，用MP2/6-31+G是一种可靠的计算方法。

The results showed that the order of X-H BDEs was O-H> N-H> S-H.

结果表明，X-HBDEs的顺序是O-H>N-H>S-H。

These parameters represented the influence steric effect on BDEs.

这些几何参数表征了位阻效应对键离解能产生的影响.