量子电子学报, 2008, 25 (6): 0675, 网络出版: 2010-06-07
355nm激光作用下间甲苯酚的多光子电离质谱研究
Study on multiphoton ionization mass spectra of m-methylphenol at 355 nm
光谱学 多光子电离 飞行时间质谱 从头算 间甲苯酚 spectroscopy multiphoton ionization time-of-flight mass spectra ab initio calculation m-methylphenol
摘要
利用355nm激光作为光源对间甲苯酚分子进行了多光子电离解离研究,得到了间甲苯酚分子的多光子电离飞行时间质谱图,实验中没有观测到母体离子信号。对其中的部分产物离子进行分析,得出了该波长下主要的解离电离通道。应用从头计算理论,在B3LYP/6-311++G(d,p)基组水平上对质荷比为109(C7H8OH+)离子及C7H8O的可能构型进行优化,得到了其稳定构型。对C7H8OH+离子势能面的研究得到,C7H8OH+离子的形成是一个无势垒的反应过程。
Abstract
Using 355 nm laser as excitation source,m-methylphenol multiphoton ionization and dissociation(MPID)was studied,m-methylphenol time-of-flight mass spectra of multiphoton ionization were obtained,There is no parent ion detected. The main possible dissociation and ionization channels were analysed. Using ab initio calculation to optimize the geometric structures of C7H8OH+ and C7H8OH at B3LYP/6-311++G(d,p)level,the stable structures are obtained. By exploring the potential energy surface of C7H8OH+,that the formation of C7H8OH+ is a reaction process without potential barrier is concluded.
李晓明, 孔祥和, 张树东, 卜文峰, 赵永焕, 刘在国. 355nm激光作用下间甲苯酚的多光子电离质谱研究[J]. 量子电子学报, 2008, 25(6): 0675. LI Xiao-ming, KONG Xiang-he, ZHANG Shu-dong, BU Wen-feng, ZHAO Yong-huan, LIU Zai-guo. Study on multiphoton ionization mass spectra of m-methylphenol at 355 nm[J]. Chinese Journal of Quantum Electronics, 2008, 25(6): 0675.