frontier orbital theory

基本解释

The active atoms and bonds of reaction were provided by frontier molecular orbital theory.
用前线分子轨道理论分析了反应的活性原子和活性键。
Frontier molecular orbital theory is a molecular orbital theory, simple and effective, which has been developed in the recent years.
前线轨道理论是近年发展起来的一种简化且有效的分子轨道理论。
We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method.
利用分子前线轨道理论和微扰方法定量地确定了分子与金属的相互作用能参数。