环辛酮分子在飞秒强激光场中的解离研究

On the Dissociation of Central Octanone under the Action of the Femtosecond Laser Field

本文首先利用基于密度泛函理论的B3LYP方法,采用6-31/+g(d,p)基组,对环辛酮分子及其离子化分子进行了结构优化,对C8H14O+进行了频率计算.而后,对C8H14O+红外活性强的振动模式进行分析,得到了环辛酮分子在飞秒激光作用下的解离碎片.最后,应用基于密度泛函理论的B3LYP方法,采用6-31/+g(d,p)基组,对这些碎片的结构进行了优化,从而得到了环辛酮分子在飞秒激光作用下的解离产物.

This paper is based on density functional theory B3LYP method. Using the molecular structure of 6 -31/＋ g（d,p） basis set on Central octanone and Central octanone molecular ion are optimized. It calculated the frequency of C8H14O ＋. Then, it analyzes C8H14O ＋ model for calculating the vibrating mode of Infrared activity. Thus it calculates the central octanone debris under the action of the femtosecond laser. Finally, it uses the methods based on density functional theory B3LYP and the molecular structure of 6 -31/＋ g（ d, p） basis set. The structure of these fragments were optimized to get A product of the dissociation under the action of the femtosecond laser.