环丙酮分子及离子的解离的研究

Dissociation of cyclopropanone molecule and Ion

用密度泛函理论,Becke-style,3-Parameter Density Functional Theory using the Lee-Yang-Parr correlation functional(简称b3lyp)/6-31+g(d,p)[8,9],p)方法研究了环丙酮分子和离子的解离过程,找到环丙酮分子和离子的过渡态,由过渡态到异构体及产物,计算频率及能量.并用Intrinsic Reaction Coordinates(简称IRC)计算确认过渡态到反应物和生成物.

Investigate the dissociation and ionization process of Cyclopropanone molecules by using the Density functional method,and find the transition state of Cyclopropanone molecules and ion and the products from transiton state to isomer,calculate frequency and energy.And confirm the reactants and resultant of transition state through the Intrinsic Reaction Coordinates （IRC） calculation