摘要
利用同步辐射先电高质谱法对对硝基苯乙酮（p－nitroacetophenone，pNAP）进行了光电离与光离解的实验研究，测定了pNAP的电离势以及该分子离解电离生成主要碎片离子的出现势等物理化学数据，并对该分子的离解电离通道进行了初步分析．另外，用从头计算法和密度泛函理论研究了该分子电离前后的稳定构型及能量，得到了不同理论水平和不同基组下的电离势．
The photoionization and photodissociative ionization processes of p-nitro acetonphenone (C8H7NO3, pNAP) have been investigated with synchrotron radiation (SR). The ionization potential (IP) of pNAP and the appearance potentials (APs) of the principal ionic fragments from the SR photodissociative ionization of pNAP have been measured. The mass spectrum of pNAP obtained with SR photoionization has been shoWed. The most possible channels of dissodative photoionization have ben analyzed. In addition, the molecule and the molecular ion have been investigated at Hartree-Fock level of ah initio theory and the density functional method B3LYP. Their total energies have been obtained at HF/6 - 31G
