甲胺分子240 nm N_n→3s弱激发光谱分析  

The Analysis of 240 nm Band N_n→3s Weak Excited Spectrum

作　　者：魏玉花[1] 张霞[2] 孔祥和[3] 郝殿中[2] 

机构地区：[1]曲阜师范大学印刷学院,日照市276826 [2]曲阜师范大学激光研究所 [3]曲阜师范大学物理工程学院,山东省曲阜市273165

出　　处：《曲阜师范大学学报（自然科学版）》2007年第3期65-68,共4页Journal of Qufu Normal University(Natural Science)

基　　金：曲阜师范大学博士科研启动基金

摘　　要：利用共振增强多光子电离(REMPI)方法,在233-243 nm激光波长范围内,研究了甲胺分子的REMPI光谱,标识了在此波段激光作用下0-0跃迁带头,频率为41699 cm-1,以及9ν振动模式,频率为634cm-1.用密度泛函理论(DFT)B3LYP方法、从头算HF和微扰理论MP2方法在6-31*基组水平上对甲胺分子处于基态和激发态时的振动光谱进行了理论研究,得到其激发态9ν振动模式为648 cm-1.理论计算的结果与实验值相差为14 cm-1,二者基本上一致.The REMPI spectra of jet-cooled methylamine（CH3NH2） reveal the vibration structure in the wavelength range of 233-243 nm. An analysis has been made of this REMPI spectra. The peak found at 41699 cm^-1 is assigned to 0°→0° spectra origin and the v9 vibrational mode is found at 634 cm^-1. Using B3LYP method of DFT theory, Ab initial calculation HF method and MP2 method at 6-31^＊ level, the vibration spectrum of methylamine either in ground state or in excited state are studied. It shows that in excited state the v9 vibration mode frequency is 648 cm^-1. There is 14 cm^-1 difference between the value of theory calculation and experiment.

关 键 词：激发光谱 REMPI 振动模式 电子跃迁 

分 类 号：O561.3[理学—原子与分子物理]