In this new concept, only the bonding π level of the rectifies molecule contributes to rectification.
在这种新概念中，只有整流分子的成键轨道对整流有贡献，而反键轨道在外加偏压时不参与载流子传输。
Adsorption and bonding of H_2O on LiH solid surface;
H_2O在LiH固体表面的吸附与成键
The structure and bonding of [Tc(CO) 3(H 2O) 3] + and some of its derivatives are calculated by using ab initio MO method.
用从头计算分子轨道法 (abinitioMO)计算了 [Tc(CO) 3(H2 O) 3]+及它的几个衍生物的几何结构和成键。
In this paper,several bond orders have been described again by means of separating, thus the source of bond orders and bonding can be analysed from MO and AO.
本文用分割的方法对几种键级进行了重新的描述,从而可从分子轨道(MO)和原子轨道(AO)的角度来分析键级的来源和成键情况。
Correlation between electronic structures and bond character for ZrMn_2 and TiMn_2;
ZrMn_2和TiMn_2的电子结构与成键特征
The partial least square(PLS) method is applied to the AB-type crystal bond character.
运用模式识别的偏最小二乘法(PLS方法)对AB型晶体成键特征进行分类,结果表明:将AB型晶体按其成键类别不同分成三类后,在选择适当参数的情况下,可以利用PLS方法对其成键特征进行分析;分析得到的图形相应的坐标方程或者判据方程可以在一定程度上对AB型晶体成键特征进行预报。